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

C30H32Cl2N6O2 — CID 20814794

IUPACN-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-(oxan-2-yl)propanamide
SMILESO=C(NCc1ccc(Cl)cc1)C(CC1CCCCO1)Nc1cc(-n2cccc2)nc(NCc2cccc(Cl)c2)n1
InChIInChI=1S/C30H32Cl2N6O2/c31-23-11-9-21(10-12-23)19-33-29(39)26(17-25-8-1-4-15-40-25)35-27-18-28(38-13-2-3-14-38)37-30(36-27)34-20-22-6-5-7-24(32)16-22/h2-3,5-7,9-14,16,18,25-26H,1,4,8,15,17,19-20H2,(H,33,39)(H2,34,35,36,37)
InChIKeyLMMZNPWLJKAYQW-UHFFFAOYSA-N
MW579.53 g/mol
LogP6.24
Rot. Bonds11

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

N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-(oxan-2-yl)propanamide (PubChem CID 20814794) has the molecular formula C30H32Cl2N6O2 and a molecular weight of 579.53 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-(oxan-2-yl)propanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-(oxan-2-yl)propanamide
PubChem CID20814794
Molecular FormulaC30H32Cl2N6O2
Molecular Weight579.53 g/mol
Exact Mass578.20
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-(oxan-2-yl)propanamide
SMILESO=C(NCc1ccc(Cl)cc1)C(CC1CCCCO1)Nc1cc(-n2cccc2)nc(NCc2cccc(Cl)c2)n1
InChIInChI=1S/C30H32Cl2N6O2/c31-23-11-9-21(10-12-23)19-33-29(39)26(17-25-8-1-4-15-40-25)35-27-18-28(38-13-2-3-14-38)37-30(36-27)34-20-22-6-5-7-24(32)16-22/h2-3,5-7,9-14,16,18,25-26H,1,4,8,15,17,19-20H2,(H,33,39)(H2,34,35,36,37)
InChIKeyLMMZNPWLJKAYQW-UHFFFAOYSA-N
XLogP6.24
TPSA93.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.53
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-(oxan-2-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[[4-[[1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid
CID 20814565
(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(4-methylphenyl)methyl]propanamide
CID 59122333
2-[[4-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 20814532
N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-cyclohexylacetamide
CID 20814782
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-cyclohexyl-N-[(2,4-difluorophenyl)methyl]propanamide
CID 20814436
(2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide
CID 59122172
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-pyrrol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)propanamide
CID 20814461
2-[[2-[(3-chlorophenyl)methylamino]-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 20814427
3-cyclopentyl-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 20814684
(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 N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-(oxan-2-yl)propanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-(oxan-2-yl)propanamide (CID 20814794) is N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-(oxan-2-yl)propanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-(oxan-2-yl)propanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-(oxan-2-yl)propanamide is O=C(NCc1ccc(Cl)cc1)C(CC1CCCCO1)Nc1cc(-n2cccc2)nc(NCc2cccc(Cl)c2)n1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-(oxan-2-yl)propanamide?
The InChIKey is LMMZNPWLJKAYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N6O2/c31-23-11-9-21(10-12-23)19-33-29(39)26(17-25-8-1-4-15-40-25)35-27-18-28(38-13-2-3-14-38)37-30(36-27)34-20-22-6-5-7-24(32)16-22/h2-3,5-7,9-14,16,18,25-26H,1,4,8,15,17,19-20H2,(H,33,39)(H2,34,35,36,37).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-(oxan-2-yl)propanamide?
N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-(oxan-2-yl)propanamide has a molecular weight of 579.53 g/mol, XLogP of 6.24, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-3-(oxan-2-yl)propanamide is sourced from PubChem (CID 20814794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).