N-(4-methylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide

C29H35N7O — CID 58015796

IUPACN-(4-methylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCCC(CC)n1c(C(=O)Nc2ccc(C)cc2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21
InChIInChI=1S/C29H35N7O/c1-4-24(5-2)36-26(28(37)32-22-8-6-20(3)7-9-22)18-21-19-31-29(34-27(21)36)33-23-10-12-25(13-11-23)35-16-14-30-15-17-35/h6-13,18-19,24,30H,4-5,14-17H2,1-3H3,(H,32,37)(H,31,33,34)
InChIKeyIAGHBNGBTLKOBS-UHFFFAOYSA-N
MW497.65 g/mol
LogP5.51
Rot. Bonds8

About N-(4-methylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide

N-(4-methylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58015796) has the molecular formula C29H35N7O and a molecular weight of 497.65 g/mol. Its IUPAC name is N-(4-methylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID58015796
Molecular FormulaC29H35N7O
Molecular Weight497.65 g/mol
Exact Mass497.29
IUPAC NameN-(4-methylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCCC(CC)n1c(C(=O)Nc2ccc(C)cc2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21
InChIInChI=1S/C29H35N7O/c1-4-24(5-2)36-26(28(37)32-22-8-6-20(3)7-9-22)18-21-19-31-29(34-27(21)36)33-23-10-12-25(13-11-23)35-16-14-30-15-17-35/h6-13,18-19,24,30H,4-5,14-17H2,1-3H3,(H,32,37)(H,31,33,34)
InChIKeyIAGHBNGBTLKOBS-UHFFFAOYSA-N
XLogP5.51
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.65
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-methoxycyclohexa-1,5-dien-1-yl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 126493171
6-(3-methylbutyl)-7-pentan-3-yl-N-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 161342534
9-pentan-3-yl-2-(4-piperazin-1-ylanilino)-7H-purin-8-one
CID 58016031
1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one
CID 58015757
3-phenyl-N-(4-piperazin-1-ylphenyl)-1-propylpyrazole-5-carboxamide
CID 66738117
N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
CID 44562721
[5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea
CID 10293038
1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 67003357
6-methyl-2-(4-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109335106
1-tert-butyl-3-[6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea
CID 10138032
8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 134135542
4-methyl-N-[2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]piperazine-1-carboxamide
CID 10204086

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(4-methylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 58015796) is N-(4-methylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide is CCC(CC)n1c(C(=O)Nc2ccc(C)cc2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21.
What is the InChIKey of N-(4-methylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is IAGHBNGBTLKOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O/c1-4-24(5-2)36-26(28(37)32-22-8-6-20(3)7-9-22)18-21-19-31-29(34-27(21)36)33-23-10-12-25(13-11-23)35-16-14-30-15-17-35/h6-13,18-19,24,30H,4-5,14-17H2,1-3H3,(H,32,37)(H,31,33,34).
What are the key properties of N-(4-methylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
N-(4-methylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 497.65 g/mol, XLogP of 5.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58015796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).