(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;4-amino-2-(4-chlorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one

C153H190Cl6F3N35O7S7 — CID 161200726

IUPAC(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;4-amino-2-(4-chlorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)NCC(C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1)c1ccc(Cl)cc1.C[C@@H]1SCc2ncnc(N3CCN(C(=O)C(CC(C)(C)N)c4ccc(Cl)cc4)CC3)c21.C[C@@H]1SCc2ncnc(N3CCN(C(=O)C(CN4CCCC4)c4ccc(Cl)cc4)CC3)c21.C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)c(F)c4)CC3)c21.C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)c(F)c4)C[C@@H]3C)c21.C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)C[C@@H]3C)c21.C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(F)cc4)C[C@@H]3C)c21
InChIInChI=1S/C24H30ClN5OS.2C23H30ClN5OS.C21H25ClFN5OS.C21H26ClN5OS.C21H26FN5OS.C20H23ClFN5OS/c1-17-22-21(15-32-17)26-16-27-23(22)29-10-12-30(13-11-29)24(31)20(14-28-8-2-3-9-28)18-4-6-19(25)7-5-18;1-15-20-19(13-31-15)26-14-27-21(20)28-8-10-29(11-9-28)22(30)18(12-23(2,3)25)16-4-6-17(24)7-5-16;1-15(2)25-12-19(17-4-6-18(24)7-5-17)23(30)29-10-8-28(9-11-29)22-21-16(3)31-13-20(21)26-14-27-22;1-12-9-27(21(29)17(24)8-14-3-4-15(22)16(23)7-14)5-6-28(12)20-19-13(2)30-10-18(19)25-11-26-20;2*1-13-10-26(21(28)17(23)9-15-3-5-16(22)6-4-15)7-8-27(13)20-19-14(2)29-11-18(19)24-12-25-20;1-12-18-17(10-29-12)24-11-25-19(18)26-4-6-27(7-5-26)20(28)16(23)9-13-2-3-14(21)15(22)8-13/h4-7,16-17,20H,2-3,8-15H2,1H3;4-7,14-15,18H,8-13,25H2,1-3H3;4-7,14-16,19,25H,8-13H2,1-3H3;3-4,7,11-13,17H,5-6,8-10,24H2,1-2H3;2*3-6,12-14,17H,7-11,23H2,1-2H3;2-3,8,11-12,16H,4-7,9-10,23H2,1H3/t17-,20?;15-,18?;16-,19?;12-,13-,17+;2*13-,14-,17+;12-,16+/m0000000/s1
InChIKeyUUYCTMBUYOVCRS-BMHNNUNFSA-N
MW3125.62 g/mol
LogP23.39
Rot. Bonds32

About (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;4-amino-2-(4-chlorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one

(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;4-amino-2-(4-chlorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one (PubChem CID 161200726) has the molecular formula C153H190Cl6F3N35O7S7 and a molecular weight of 3125.62 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;4-amino-2-(4-chlorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;4-amino-2-(4-chlorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
PubChem CID161200726
Molecular FormulaC153H190Cl6F3N35O7S7
Molecular Weight3125.62 g/mol
Exact Mass3120.17
IUPAC Name(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;4-amino-2-(4-chlorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
SMILESCC(C)NCC(C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1)c1ccc(Cl)cc1.C[C@@H]1SCc2ncnc(N3CCN(C(=O)C(CC(C)(C)N)c4ccc(Cl)cc4)CC3)c21.C[C@@H]1SCc2ncnc(N3CCN(C(=O)C(CN4CCCC4)c4ccc(Cl)cc4)CC3)c21.C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)c(F)c4)CC3)c21.C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)c(F)c4)C[C@@H]3C)c21.C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)C[C@@H]3C)c21.C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(F)cc4)C[C@@H]3C)c21
InChIInChI=1S/C24H30ClN5OS.2C23H30ClN5OS.C21H25ClFN5OS.C21H26ClN5OS.C21H26FN5OS.C20H23ClFN5OS/c1-17-22-21(15-32-17)26-16-27-23(22)29-10-12-30(13-11-29)24(31)20(14-28-8-2-3-9-28)18-4-6-19(25)7-5-18;1-15-20-19(13-31-15)26-14-27-21(20)28-8-10-29(11-9-28)22(30)18(12-23(2,3)25)16-4-6-17(24)7-5-16;1-15(2)25-12-19(17-4-6-18(24)7-5-17)23(30)29-10-8-28(9-11-29)22-21-16(3)31-13-20(21)26-14-27-22;1-12-9-27(21(29)17(24)8-14-3-4-15(22)16(23)7-14)5-6-28(12)20-19-13(2)30-10-18(19)25-11-26-20;2*1-13-10-26(21(28)17(23)9-15-3-5-16(22)6-4-15)7-8-27(13)20-19-14(2)29-11-18(19)24-12-25-20;1-12-18-17(10-29-12)24-11-25-19(18)26-4-6-27(7-5-26)20(28)16(23)9-13-2-3-14(21)15(22)8-13/h4-7,16-17,20H,2-3,8-15H2,1H3;4-7,14-15,18H,8-13,25H2,1-3H3;4-7,14-16,19,25H,8-13H2,1-3H3;3-4,7,11-13,17H,5-6,8-10,24H2,1-2H3;2*3-6,12-14,17H,7-11,23H2,1-2H3;2-3,8,11-12,16H,4-7,9-10,23H2,1H3/t17-,20?;15-,18?;16-,19?;12-,13-,17+;2*13-,14-,17+;12-,16+/m0000000/s1
InChIKeyUUYCTMBUYOVCRS-BMHNNUNFSA-N
XLogP23.39
TPSA490.68 Ų
H-Bond Donors6
H-Bond Acceptors42
Rotatable Bonds32
Heavy Atoms211
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003125.62
LogP ≤ 523.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1042

Analyze (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;4-amino-2-(4-chlorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;4-amino-2-(4-chlorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;4-amino-2-(4-chlorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one (CID 161200726) is (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;4-amino-2-(4-chlorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;4-amino-2-(4-chlorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;4-amino-2-(4-chlorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one is CC(C)NCC(C(=O)N1CCN(c2ncnc3c2[C@H](C)SC3)CC1)c1ccc(Cl)cc1.C[C@@H]1SCc2ncnc(N3CCN(C(=O)C(CC(C)(C)N)c4ccc(Cl)cc4)CC3)c21.C[C@@H]1SCc2ncnc(N3CCN(C(=O)C(CN4CCCC4)c4ccc(Cl)cc4)CC3)c21.C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)c(F)c4)CC3)c21.C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)c(F)c4)C[C@@H]3C)c21.C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)C[C@@H]3C)c21.C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(F)cc4)C[C@@H]3C)c21.
What is the InChIKey of (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;4-amino-2-(4-chlorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one?
The InChIKey is UUYCTMBUYOVCRS-BMHNNUNFSA-N. The full InChI is InChI=1S/C24H30ClN5OS.2C23H30ClN5OS.C21H25ClFN5OS.C21H26ClN5OS.C21H26FN5OS.C20H23ClFN5OS/c1-17-22-21(15-32-17)26-16-27-23(22)29-10-12-30(13-11-29)24(31)20(14-28-8-2-3-9-28)18-4-6-19(25)7-5-18;1-15-20-19(13-31-15)26-14-27-21(20)28-8-10-29(11-9-28)22(30)18(12-23(2,3)25)16-4-6-17(24)7-5-16;1-15(2)25-12-19(17-4-6-18(24)7-5-17)23(30)29-10-8-28(9-11-29)22-21-16(3)31-13-20(21)26-14-27-22;1-12-9-27(21(29)17(24)8-14-3-4-15(22)16(23)7-14)5-6-28(12)20-19-13(2)30-10-18(19)25-11-26-20;2*1-13-10-26(21(28)17(23)9-15-3-5-16(22)6-4-15)7-8-27(13)20-19-14(2)29-11-18(19)24-12-25-20;1-12-18-17(10-29-12)24-11-25-19(18)26-4-6-27(7-5-26)20(28)16(23)9-13-2-3-14(21)15(22)8-13/h4-7,16-17,20H,2-3,8-15H2,1H3;4-7,14-15,18H,8-13,25H2,1-3H3;4-7,14-16,19,25H,8-13H2,1-3H3;3-4,7,11-13,17H,5-6,8-10,24H2,1-2H3;2*3-6,12-14,17H,7-11,23H2,1-2H3;2-3,8,11-12,16H,4-7,9-10,23H2,1H3/t17-,20?;15-,18?;16-,19?;12-,13-,17+;2*13-,14-,17+;12-,16+/m0000000/s1.
What are the key properties of (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;4-amino-2-(4-chlorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one?
(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;4-amino-2-(4-chlorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one has a molecular weight of 3125.62 g/mol, XLogP of 23.39, 32 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-chloro-3-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;4-amino-2-(4-chlorophenyl)-4-methyl-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pentan-1-one;(2R)-2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;(2R)-2-amino-3-(4-fluorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one;2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 161200726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).