2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide

C25H28ClN7O — CID 20814504

IUPAC2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide
SMILES[C-]#[N+]c1ccc(CNC(=O)C(CC2CCCCC2)Nc2cc(-n3cccc3)nc(N)n2)c(Cl)c1
InChIInChI=1S/C25H28ClN7O/c1-28-19-10-9-18(20(26)14-19)16-29-24(34)21(13-17-7-3-2-4-8-17)30-22-15-23(32-25(27)31-22)33-11-5-6-12-33/h5-6,9-12,14-15,17,21H,2-4,7-8,13,16H2,(H,29,34)(H3,27,30,31,32)
InChIKeyNGNPMMVDFLUVAN-UHFFFAOYSA-N
MW478.00 g/mol
LogP5.12
Rot. Bonds8

About 2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide

2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide (PubChem CID 20814504) has the molecular formula C25H28ClN7O and a molecular weight of 478.00 g/mol. Its IUPAC name is 2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide
PubChem CID20814504
Molecular FormulaC25H28ClN7O
Molecular Weight478.00 g/mol
Exact Mass477.20
IUPAC Name2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide
SMILES[C-]#[N+]c1ccc(CNC(=O)C(CC2CCCCC2)Nc2cc(-n3cccc3)nc(N)n2)c(Cl)c1
InChIInChI=1S/C25H28ClN7O/c1-28-19-10-9-18(20(26)14-19)16-29-24(34)21(13-17-7-3-2-4-8-17)30-22-15-23(32-25(27)31-22)33-11-5-6-12-33/h5-6,9-12,14-15,17,21H,2-4,7-8,13,16H2,(H,29,34)(H3,27,30,31,32)
InChIKeyNGNPMMVDFLUVAN-UHFFFAOYSA-N
XLogP5.12
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.00
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-cyclopentyl-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 20814684
(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[(2-morpholin-4-yl-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide
CID 59122241
(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[6-pyrrol-1-yl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]propanamide
CID 59122086
2-[[4-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 20814532
(2R)-3-cyclohexyl-N-[(4-isocyanophenyl)methyl]-2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide
CID 59122297
(2R)-3-cyclohexyl-2-[[2-[[(2E)-2-hydroxyiminopropyl]amino]-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 59122359
3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]-2-[(6-imidazol-1-yl-2-piperazin-1-ylpyrimidin-4-yl)amino]propanamide
CID 20814652
2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 20814435
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)-3-cyclohexyl-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 59122176
2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-3-cyclobutyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 20814433
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide?
The IUPAC name of 2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide (CID 20814504) is 2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide.
What is the SMILES notation for 2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide?
The canonical SMILES for 2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide is [C-]#[N+]c1ccc(CNC(=O)C(CC2CCCCC2)Nc2cc(-n3cccc3)nc(N)n2)c(Cl)c1.
What is the InChIKey of 2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide?
The InChIKey is NGNPMMVDFLUVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O/c1-28-19-10-9-18(20(26)14-19)16-29-24(34)21(13-17-7-3-2-4-8-17)30-22-15-23(32-25(27)31-22)33-11-5-6-12-33/h5-6,9-12,14-15,17,21H,2-4,7-8,13,16H2,(H,29,34)(H3,27,30,31,32).
What are the key properties of 2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide?
2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide has a molecular weight of 478.00 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(2-chloro-4-isocyanophenyl)methyl]-3-cyclohexylpropanamide is sourced from PubChem (CID 20814504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).