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

C91H117Cl4FN20O4 — CID 158401803

IUPAC4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine;(2R)-1-(4-chlorophenyl)-3-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-(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-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine
SMILESC=C(C(CC(C)(C)N)c1ccc(Cl)c(F)c1)N1CCN(c2ncnc3c2C(C)OC3)CC1.C=C(C(CNC(C)C)c1ccc(Cl)cc1)N1CCN(c2ncnc3c2C(C)OC3)CC1.C=C([C@H](N)Cc1ccc(Cl)cc1)N1CCN(c2ncnc3c2C(C)OC3)CC1.C=C([C@H](N)Cc1ccc(Cl)cc1)N1CCN(c2ncnc3c2C(C)OC3)[C@@H](C)C1
InChIInChI=1S/C24H31ClFN5O.C24H32ClN5O.C22H28ClN5O.C21H26ClN5O/c1-15(18(12-24(3,4)27)17-5-6-19(25)20(26)11-17)30-7-9-31(10-8-30)23-22-16(2)32-13-21(22)28-14-29-23;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;1-14-11-27(15(2)19(24)10-17-4-6-18(23)7-5-17)8-9-28(14)22-21-16(3)29-12-20(21)25-13-26-22;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/h5-6,11,14,16,18H,1,7-10,12-13,27H2,2-4H3;5-8,15-16,18,21,26H,3,9-14H2,1-2,4H3;4-7,13-14,16,19H,2,8-12,24H2,1,3H3;3-6,13,15,18H,1,7-12,23H2,2H3/t;;14-,16?,19+;15?,18-/m..01/s1
InChIKeyGYEQISWWSFXMLF-XZZOUBFGSA-N
MW1715.88 g/mol
LogP14.79
Rot. Bonds23

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

4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine;(2R)-1-(4-chlorophenyl)-3-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-(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-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine (PubChem CID 158401803) has the molecular formula C91H117Cl4FN20O4 and a molecular weight of 1715.88 g/mol. Its IUPAC name is 4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine;(2R)-1-(4-chlorophenyl)-3-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-(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-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine.

Molecular Properties

Compound Name4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine;(2R)-1-(4-chlorophenyl)-3-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-(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-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine
PubChem CID158401803
Molecular FormulaC91H117Cl4FN20O4
Molecular Weight1715.88 g/mol
Exact Mass1712.83
IUPAC Name4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine;(2R)-1-(4-chlorophenyl)-3-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-(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-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine
SMILESC=C(C(CC(C)(C)N)c1ccc(Cl)c(F)c1)N1CCN(c2ncnc3c2C(C)OC3)CC1.C=C(C(CNC(C)C)c1ccc(Cl)cc1)N1CCN(c2ncnc3c2C(C)OC3)CC1.C=C([C@H](N)Cc1ccc(Cl)cc1)N1CCN(c2ncnc3c2C(C)OC3)CC1.C=C([C@H](N)Cc1ccc(Cl)cc1)N1CCN(c2ncnc3c2C(C)OC3)[C@@H](C)C1
InChIInChI=1S/C24H31ClFN5O.C24H32ClN5O.C22H28ClN5O.C21H26ClN5O/c1-15(18(12-24(3,4)27)17-5-6-19(25)20(26)11-17)30-7-9-31(10-8-30)23-22-16(2)32-13-21(22)28-14-29-23;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;1-14-11-27(15(2)19(24)10-17-4-6-18(23)7-5-17)8-9-28(14)22-21-16(3)29-12-20(21)25-13-26-22;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/h5-6,11,14,16,18H,1,7-10,12-13,27H2,2-4H3;5-8,15-16,18,21,26H,3,9-14H2,1-2,4H3;4-7,13-14,16,19H,2,8-12,24H2,1,3H3;3-6,13,15,18H,1,7-12,23H2,2H3/t;;14-,16?,19+;15?,18-/m..01/s1
InChIKeyGYEQISWWSFXMLF-XZZOUBFGSA-N
XLogP14.79
TPSA256.05 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001715.88
LogP ≤ 514.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine;(2R)-1-(4-chlorophenyl)-3-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-(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-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine?
The IUPAC name of 4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine;(2R)-1-(4-chlorophenyl)-3-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-(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-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine (CID 158401803) is 4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine;(2R)-1-(4-chlorophenyl)-3-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-(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-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine.
What is the SMILES notation for 4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine;(2R)-1-(4-chlorophenyl)-3-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-(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-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine?
The canonical SMILES for 4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine;(2R)-1-(4-chlorophenyl)-3-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-(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-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine is C=C(C(CC(C)(C)N)c1ccc(Cl)c(F)c1)N1CCN(c2ncnc3c2C(C)OC3)CC1.C=C(C(CNC(C)C)c1ccc(Cl)cc1)N1CCN(c2ncnc3c2C(C)OC3)CC1.C=C([C@H](N)Cc1ccc(Cl)cc1)N1CCN(c2ncnc3c2C(C)OC3)CC1.C=C([C@H](N)Cc1ccc(Cl)cc1)N1CCN(c2ncnc3c2C(C)OC3)[C@@H](C)C1.
What is the InChIKey of 4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine;(2R)-1-(4-chlorophenyl)-3-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-(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-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine?
The InChIKey is GYEQISWWSFXMLF-XZZOUBFGSA-N. The full InChI is InChI=1S/C24H31ClFN5O.C24H32ClN5O.C22H28ClN5O.C21H26ClN5O/c1-15(18(12-24(3,4)27)17-5-6-19(25)20(26)11-17)30-7-9-31(10-8-30)23-22-16(2)32-13-21(22)28-14-29-23;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;1-14-11-27(15(2)19(24)10-17-4-6-18(23)7-5-17)8-9-28(14)22-21-16(3)29-12-20(21)25-13-26-22;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/h5-6,11,14,16,18H,1,7-10,12-13,27H2,2-4H3;5-8,15-16,18,21,26H,3,9-14H2,1-2,4H3;4-7,13-14,16,19H,2,8-12,24H2,1,3H3;3-6,13,15,18H,1,7-12,23H2,2H3/t;;14-,16?,19+;15?,18-/m..01/s1.
What are the key properties of 4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine;(2R)-1-(4-chlorophenyl)-3-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-(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-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine?
4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine;(2R)-1-(4-chlorophenyl)-3-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-(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-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine has a molecular weight of 1715.88 g/mol, XLogP of 14.79, 23 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-fluorophenyl)-2-methyl-5-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]hex-5-en-2-amine;(2R)-1-(4-chlorophenyl)-3-[4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine;2-(4-chlorophenyl)-3-[4-(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-[(3S)-3-methyl-4-(5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl)piperazin-1-yl]but-3-en-2-amine is sourced from PubChem (CID 158401803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).