2-[[4-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide

C31H33Cl3N6O — CID 20814532

IUPAC2-[[4-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)C(CC1CCCCC1)Nc1nc(NCc2cccc(Cl)c2)cc(-n2cccc2)n1
InChIInChI=1S/C31H33Cl3N6O/c32-24-10-6-9-22(15-24)19-35-28-18-29(40-13-4-5-14-40)39-31(38-28)37-27(16-21-7-2-1-3-8-21)30(41)36-20-23-11-12-25(33)17-26(23)34/h4-6,9-15,17-18,21,27H,1-3,7-8,16,19-20H2,(H,36,41)(H2,35,37,38,39)
InChIKeyBNSZIPMWYJMQMJ-UHFFFAOYSA-N
MW612.01 g/mol
LogP7.91
Rot. Bonds11

About 2-[[4-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide

2-[[4-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide (PubChem CID 20814532) has the molecular formula C31H33Cl3N6O and a molecular weight of 612.01 g/mol. Its IUPAC name is 2-[[4-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[[4-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
PubChem CID20814532
Molecular FormulaC31H33Cl3N6O
Molecular Weight612.01 g/mol
Exact Mass610.18
IUPAC Name2-[[4-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
SMILESO=C(NCc1ccc(Cl)cc1Cl)C(CC1CCCCC1)Nc1nc(NCc2cccc(Cl)c2)cc(-n2cccc2)n1
InChIInChI=1S/C31H33Cl3N6O/c32-24-10-6-9-22(15-24)19-35-28-18-29(40-13-4-5-14-40)39-31(38-28)37-27(16-21-7-2-1-3-8-21)30(41)36-20-23-11-12-25(33)17-26(23)34/h4-6,9-15,17-18,21,27H,1-3,7-8,16,19-20H2,(H,36,41)(H2,35,37,38,39)
InChIKeyBNSZIPMWYJMQMJ-UHFFFAOYSA-N
XLogP7.91
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.01
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[4-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 59122313
2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 20814435
2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclobutyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 20814433
2-[[2-[(3-chlorophenyl)methylamino]-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 20814427
2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-difluorophenyl)methyl]propanamide
CID 20814436
N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-(oxan-2-yl)propanamide
CID 20814794
(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(4-methylphenyl)methyl]propanamide
CID 59122333
methyl 4-[[[4-[[3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate
CID 20814725
2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)propanamide
CID 20814461
2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide
CID 20814504
N-[4-[[(2R)-3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide
CID 59122100
(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-(4-chlorophenyl)sulfonyl-3-cyclohexylpropanamide
CID 59122122

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide?
The IUPAC name of 2-[[4-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide (CID 20814532) is 2-[[4-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide.
What is the SMILES notation for 2-[[4-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide?
The canonical SMILES for 2-[[4-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide is O=C(NCc1ccc(Cl)cc1Cl)C(CC1CCCCC1)Nc1nc(NCc2cccc(Cl)c2)cc(-n2cccc2)n1.
What is the InChIKey of 2-[[4-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide?
The InChIKey is BNSZIPMWYJMQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl3N6O/c32-24-10-6-9-22(15-24)19-35-28-18-29(40-13-4-5-14-40)39-31(38-28)37-27(16-21-7-2-1-3-8-21)30(41)36-20-23-11-12-25(33)17-26(23)34/h4-6,9-15,17-18,21,27H,1-3,7-8,16,19-20H2,(H,36,41)(H2,35,37,38,39).
What are the key properties of 2-[[4-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide?
2-[[4-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide has a molecular weight of 612.01 g/mol, XLogP of 7.91, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide is sourced from PubChem (CID 20814532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).