2-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]acetamide;methylcyclohexane

C25H29ClN6O — CID 142039932

IUPAC2-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]acetamide;methylcyclohexane
SMILESCC1CCCCC1.N#Cc1ccc(CNC(=O)CNc2cc(-n3cccc3)nc(Cl)n2)cc1
InChIInChI=1S/C18H15ClN6O.C7H14/c19-18-23-15(9-16(24-18)25-7-1-2-8-25)21-12-17(26)22-11-14-5-3-13(10-20)4-6-14;1-7-5-3-2-4-6-7/h1-9H,11-12H2,(H,22,26)(H,21,23,24);7H,2-6H2,1H3
InChIKeyAIDOYUYQBVPPCI-UHFFFAOYSA-N
MW465.00 g/mol
LogP5.11
Rot. Bonds6

About 2-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]acetamide;methylcyclohexane

2-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]acetamide;methylcyclohexane (PubChem CID 142039932) has the molecular formula C25H29ClN6O and a molecular weight of 465.00 g/mol. Its IUPAC name is 2-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]acetamide;methylcyclohexane.

Molecular Properties

Compound Name2-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]acetamide;methylcyclohexane
PubChem CID142039932
Molecular FormulaC25H29ClN6O
Molecular Weight465.00 g/mol
Exact Mass464.21
IUPAC Name2-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]acetamide;methylcyclohexane
SMILESCC1CCCCC1.N#Cc1ccc(CNC(=O)CNc2cc(-n3cccc3)nc(Cl)n2)cc1
InChIInChI=1S/C18H15ClN6O.C7H14/c19-18-23-15(9-16(24-18)25-7-1-2-8-25)21-12-17(26)22-11-14-5-3-13(10-20)4-6-14;1-7-5-3-2-4-6-7/h1-9H,11-12H2,(H,22,26)(H,21,23,24);7H,2-6H2,1H3
InChIKeyAIDOYUYQBVPPCI-UHFFFAOYSA-N
XLogP5.11
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.00
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]propanamide;ethane;methylcyclohexane
CID 142039654
3-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]-4-cyclohexylbutanamide
CID 20814562
acetylene;N-[(4-chlorophenyl)methyl]-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]acetamide;ethane;methylcyclohexane
CID 142040063
(2R)-N-[(4-cyanophenyl)methyl]-3-cyclohexyl-2-[(2-methoxy-6-pyrrol-1-ylpyrimidin-4-yl)amino]propanamide;ethane
CID 142039715
(2R)-N-[(4-cyanophenyl)methyl]-4-cyclohexyl-2-[[2-(cyclopropylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]butanamide
CID 142039873
ethane;methylcyclohexane;methyl 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate
CID 142039666
N-[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide;methylcyclohexane
CID 142039712
N-[(4-chlorophenyl)methyl]-2-[[6-imidazol-1-yl-2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]amino]acetamide
CID 142039941
4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid
CID 142039893
2-[[2-(benzylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-chlorophenyl)methyl]acetamide
CID 142039834
N-[(4-cyanophenyl)methyl]-4-cyclohexyl-3-methylbutanamide
CID 20814841
N-[(4-cyanophenyl)methyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 134035362

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]acetamide;methylcyclohexane?
The IUPAC name of 2-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]acetamide;methylcyclohexane (CID 142039932) is 2-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]acetamide;methylcyclohexane.
What is the SMILES notation for 2-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]acetamide;methylcyclohexane?
The canonical SMILES for 2-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]acetamide;methylcyclohexane is CC1CCCCC1.N#Cc1ccc(CNC(=O)CNc2cc(-n3cccc3)nc(Cl)n2)cc1.
What is the InChIKey of 2-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]acetamide;methylcyclohexane?
The InChIKey is AIDOYUYQBVPPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O.C7H14/c19-18-23-15(9-16(24-18)25-7-1-2-8-25)21-12-17(26)22-11-14-5-3-13(10-20)4-6-14;1-7-5-3-2-4-6-7/h1-9H,11-12H2,(H,22,26)(H,21,23,24);7H,2-6H2,1H3.
What are the key properties of 2-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]acetamide;methylcyclohexane?
2-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]acetamide;methylcyclohexane has a molecular weight of 465.00 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]acetamide;methylcyclohexane is sourced from PubChem (CID 142039932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).