2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;(2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(2,4-dichlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(3,4-difluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine

C166H217Cl6F4N35O7 — CID 159725549

IUPAC2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;(2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(2,4-dichlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(3,4-difluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine
SMILESC=C(C(CNC(C)C)c1ccc(Cl)c(F)c1)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1.C=C(C(CNC(C)C)c1ccc(Cl)cc1)N1CCN(c2ncnc3c2C(C)OC3)[C@@H](C)C1.C=C(C(CNC(C)C)c1ccc(Cl)cc1)N1CCN(c2ncnc3c2[C@@H](C)OC3)CC1.C=C(C(CNC(C)C)c1ccc(Cl)cc1Cl)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1.C=C(C(CNC(C)C)c1ccc(F)c(F)c1)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1.C=C(C(CNC(C)C)c1ccc(F)cc1)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1.C=C([C@H](N)Cc1ccc(Cl)cc1)N1CCN(c2ncnc3c2[C@@H](C)OC3)CC1
InChIInChI=1S/C25H34ClN5O.C24H31Cl2N5O.C24H31ClFN5O.C24H32ClN5O.C24H31F2N5O.C24H32FN5O.C21H26ClN5O/c1-16(2)27-12-22(20-6-8-21(26)9-7-20)18(4)30-10-11-31(17(3)13-30)25-24-19(5)32-14-23(24)28-15-29-25;1-15(2)27-12-20(19-6-5-18(25)11-21(19)26)16(3)30-7-9-31(10-8-30)24-23-17(4)32-13-22(23)28-14-29-24;1-15(2)27-12-19(18-5-6-20(25)21(26)11-18)16(3)30-7-9-31(10-8-30)24-23-17(4)32-13-22(23)28-14-29-24;1-16(2)26-13-21(19-5-7-20(25)8-6-19)17(3)29-9-11-30(12-10-29)24-23-18(4)31-14-22(23)27-15-28-24;1-15(2)27-12-19(18-5-6-20(25)21(26)11-18)16(3)30-7-9-31(10-8-30)24-23-17(4)32-13-22(23)28-14-29-24;1-16(2)26-13-21(19-5-7-20(25)8-6-19)17(3)29-9-11-30(12-10-29)24-23-18(4)31-14-22(23)27-15-28-24;1-14(18(23)11-16-3-5-17(22)6-4-16)26-7-9-27(10-8-26)21-20-15(2)28-12-19(20)24-13-25-21/h6-9,15-17,19,22,27H,4,10-14H2,1-3,5H3;5-6,11,14-15,17,20,27H,3,7-10,12-13H2,1-2,4H3;5-6,11,14-15,17,19,27H,3,7-10,12-13H2,1-2,4H3;5-8,15-16,18,21,26H,3,9-14H2,1-2,4H3;5-6,11,14-15,17,19,27H,3,7-10,12-13H2,1-2,4H3;5-8,15-16,18,21,26H,3,9-14H2,1-2,4H3;3-6,13,15,18H,1,7-12,23H2,2H3/t17-,19?,22?;17-,20?;17-,19?;18-,21?;17-,19?;18-,21?;15-,18-/m0001001/s1
InChIKeyNAOXDYNXFNASDF-HBHPLMPRSA-N
MW3103.51 g/mol
LogP28.05
Rot. Bonds47

About 2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;(2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(2,4-dichlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(3,4-difluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine

2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;(2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(2,4-dichlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(3,4-difluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine (PubChem CID 159725549) has the molecular formula C166H217Cl6F4N35O7 and a molecular weight of 3103.51 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;(2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(2,4-dichlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(3,4-difluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;(2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(2,4-dichlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(3,4-difluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine
PubChem CID159725549
Molecular FormulaC166H217Cl6F4N35O7
Molecular Weight3103.51 g/mol
Exact Mass3098.58
IUPAC Name2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;(2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(2,4-dichlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(3,4-difluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine
SMILESC=C(C(CNC(C)C)c1ccc(Cl)c(F)c1)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1.C=C(C(CNC(C)C)c1ccc(Cl)cc1)N1CCN(c2ncnc3c2C(C)OC3)[C@@H](C)C1.C=C(C(CNC(C)C)c1ccc(Cl)cc1)N1CCN(c2ncnc3c2[C@@H](C)OC3)CC1.C=C(C(CNC(C)C)c1ccc(Cl)cc1Cl)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1.C=C(C(CNC(C)C)c1ccc(F)c(F)c1)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1.C=C(C(CNC(C)C)c1ccc(F)cc1)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1.C=C([C@H](N)Cc1ccc(Cl)cc1)N1CCN(c2ncnc3c2[C@@H](C)OC3)CC1
InChIInChI=1S/C25H34ClN5O.C24H31Cl2N5O.C24H31ClFN5O.C24H32ClN5O.C24H31F2N5O.C24H32FN5O.C21H26ClN5O/c1-16(2)27-12-22(20-6-8-21(26)9-7-20)18(4)30-10-11-31(17(3)13-30)25-24-19(5)32-14-23(24)28-15-29-25;1-15(2)27-12-20(19-6-5-18(25)11-21(19)26)16(3)30-7-9-31(10-8-30)24-23-17(4)32-13-22(23)28-14-29-24;1-15(2)27-12-19(18-5-6-20(25)21(26)11-18)16(3)30-7-9-31(10-8-30)24-23-17(4)32-13-22(23)28-14-29-24;1-16(2)26-13-21(19-5-7-20(25)8-6-19)17(3)29-9-11-30(12-10-29)24-23-18(4)31-14-22(23)27-15-28-24;1-15(2)27-12-19(18-5-6-20(25)21(26)11-18)16(3)30-7-9-31(10-8-30)24-23-17(4)32-13-22(23)28-14-29-24;1-16(2)26-13-21(19-5-7-20(25)8-6-19)17(3)29-9-11-30(12-10-29)24-23-18(4)31-14-22(23)27-15-28-24;1-14(18(23)11-16-3-5-17(22)6-4-16)26-7-9-27(10-8-26)21-20-15(2)28-12-19(20)24-13-25-21/h6-9,15-17,19,22,27H,4,10-14H2,1-3,5H3;5-6,11,14-15,17,20,27H,3,7-10,12-13H2,1-2,4H3;5-6,11,14-15,17,19,27H,3,7-10,12-13H2,1-2,4H3;5-8,15-16,18,21,26H,3,9-14H2,1-2,4H3;5-6,11,14-15,17,19,27H,3,7-10,12-13H2,1-2,4H3;5-8,15-16,18,21,26H,3,9-14H2,1-2,4H3;3-6,13,15,18H,1,7-12,23H2,2H3/t17-,19?,22?;17-,20?;17-,19?;18-,21?;17-,19?;18-,21?;15-,18-/m0001001/s1
InChIKeyNAOXDYNXFNASDF-HBHPLMPRSA-N
XLogP28.05
TPSA388.63 Ų
H-Bond Donors7
H-Bond Acceptors42
Rotatable Bonds47
Heavy Atoms218
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003103.51
LogP ≤ 528.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1042

Analyze 2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;(2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(2,4-dichlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(3,4-difluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;(2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(2,4-dichlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(3,4-difluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;(2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(2,4-dichlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(3,4-difluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine (CID 159725549) is 2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;(2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(2,4-dichlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(3,4-difluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;(2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(2,4-dichlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(3,4-difluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;(2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(2,4-dichlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(3,4-difluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine is C=C(C(CNC(C)C)c1ccc(Cl)c(F)c1)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1.C=C(C(CNC(C)C)c1ccc(Cl)cc1)N1CCN(c2ncnc3c2C(C)OC3)[C@@H](C)C1.C=C(C(CNC(C)C)c1ccc(Cl)cc1)N1CCN(c2ncnc3c2[C@@H](C)OC3)CC1.C=C(C(CNC(C)C)c1ccc(Cl)cc1Cl)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1.C=C(C(CNC(C)C)c1ccc(F)c(F)c1)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1.C=C(C(CNC(C)C)c1ccc(F)cc1)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1.C=C([C@H](N)Cc1ccc(Cl)cc1)N1CCN(c2ncnc3c2[C@@H](C)OC3)CC1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;(2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(2,4-dichlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(3,4-difluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine?
The InChIKey is NAOXDYNXFNASDF-HBHPLMPRSA-N. The full InChI is InChI=1S/C25H34ClN5O.C24H31Cl2N5O.C24H31ClFN5O.C24H32ClN5O.C24H31F2N5O.C24H32FN5O.C21H26ClN5O/c1-16(2)27-12-22(20-6-8-21(26)9-7-20)18(4)30-10-11-31(17(3)13-30)25-24-19(5)32-14-23(24)28-15-29-25;1-15(2)27-12-20(19-6-5-18(25)11-21(19)26)16(3)30-7-9-31(10-8-30)24-23-17(4)32-13-22(23)28-14-29-24;1-15(2)27-12-19(18-5-6-20(25)21(26)11-18)16(3)30-7-9-31(10-8-30)24-23-17(4)32-13-22(23)28-14-29-24;1-16(2)26-13-21(19-5-7-20(25)8-6-19)17(3)29-9-11-30(12-10-29)24-23-18(4)31-14-22(23)27-15-28-24;1-15(2)27-12-19(18-5-6-20(25)21(26)11-18)16(3)30-7-9-31(10-8-30)24-23-17(4)32-13-22(23)28-14-29-24;1-16(2)26-13-21(19-5-7-20(25)8-6-19)17(3)29-9-11-30(12-10-29)24-23-18(4)31-14-22(23)27-15-28-24;1-14(18(23)11-16-3-5-17(22)6-4-16)26-7-9-27(10-8-26)21-20-15(2)28-12-19(20)24-13-25-21/h6-9,15-17,19,22,27H,4,10-14H2,1-3,5H3;5-6,11,14-15,17,20,27H,3,7-10,12-13H2,1-2,4H3;5-6,11,14-15,17,19,27H,3,7-10,12-13H2,1-2,4H3;5-8,15-16,18,21,26H,3,9-14H2,1-2,4H3;5-6,11,14-15,17,19,27H,3,7-10,12-13H2,1-2,4H3;5-8,15-16,18,21,26H,3,9-14H2,1-2,4H3;3-6,13,15,18H,1,7-12,23H2,2H3/t17-,19?,22?;17-,20?;17-,19?;18-,21?;17-,19?;18-,21?;15-,18-/m0001001/s1.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;(2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(2,4-dichlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(3,4-difluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine?
2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;(2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(2,4-dichlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(3,4-difluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine has a molecular weight of 3103.51 g/mol, XLogP of 28.05, 47 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;(2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-chlorophenyl)-3-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(2,4-dichlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(3,4-difluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine;2-(4-fluorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N-propan-2-ylbut-3-en-1-amine is sourced from PubChem (CID 159725549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).