N-(4-methoxycyclohexa-1,5-dien-1-yl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide

C29H37N7O2 — CID 126493171

IUPACN-(4-methoxycyclohexa-1,5-dien-1-yl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCCC(CC)n1c(C(=O)NC2=CCC(OC)C=C2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21
InChIInChI=1S/C29H37N7O2/c1-4-23(5-2)36-26(28(37)32-21-8-12-25(38-3)13-9-21)18-20-19-31-29(34-27(20)36)33-22-6-10-24(11-7-22)35-16-14-30-15-17-35/h6-12,18-19,23,25,30H,4-5,13-17H2,1-3H3,(H,32,37)(H,31,33,34)
InChIKeyGSUCAEWSRHMKCF-UHFFFAOYSA-N
MW515.66 g/mol
LogP4.53
Rot. Bonds9

About N-(4-methoxycyclohexa-1,5-dien-1-yl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide

N-(4-methoxycyclohexa-1,5-dien-1-yl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 126493171) has the molecular formula C29H37N7O2 and a molecular weight of 515.66 g/mol. Its IUPAC name is N-(4-methoxycyclohexa-1,5-dien-1-yl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(4-methoxycyclohexa-1,5-dien-1-yl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID126493171
Molecular FormulaC29H37N7O2
Molecular Weight515.66 g/mol
Exact Mass515.30
IUPAC NameN-(4-methoxycyclohexa-1,5-dien-1-yl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCCC(CC)n1c(C(=O)NC2=CCC(OC)C=C2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21
InChIInChI=1S/C29H37N7O2/c1-4-23(5-2)36-26(28(37)32-21-8-12-25(38-3)13-9-21)18-20-19-31-29(34-27(20)36)33-22-6-10-24(11-7-22)35-16-14-30-15-17-35/h6-12,18-19,23,25,30H,4-5,13-17H2,1-3H3,(H,32,37)(H,31,33,34)
InChIKeyGSUCAEWSRHMKCF-UHFFFAOYSA-N
XLogP4.53
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 58015796
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-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 67003357
1-cyclohexyl-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 59686636
1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one
CID 58015757
N-(2,6-dimethylphenyl)-4-(2-ethoxyphenoxy)-2-(4-piperazin-1-ylanilino)pyrimidine-5-carboxamide
CID 44562721
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
7-cyclopentyl-N,N,5-trimethyl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 59290955
3-phenyl-N-(4-piperazin-1-ylphenyl)-1-propylpyrazole-5-carboxamide
CID 66738117
N-(4-piperazin-1-ylphenyl)-9-propan-2-yl-7H-pyrrolo[3,4-h]quinazolin-2-amine
CID 167674771

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxycyclohexa-1,5-dien-1-yl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 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) is N-(4-methoxycyclohexa-1,5-dien-1-yl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(4-methoxycyclohexa-1,5-dien-1-yl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(4-methoxycyclohexa-1,5-dien-1-yl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide is CCC(CC)n1c(C(=O)NC2=CCC(OC)C=C2)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21.
What is the InChIKey of N-(4-methoxycyclohexa-1,5-dien-1-yl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is GSUCAEWSRHMKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O2/c1-4-23(5-2)36-26(28(37)32-21-8-12-25(38-3)13-9-21)18-20-19-31-29(34-27(20)36)33-22-6-10-24(11-7-22)35-16-14-30-15-17-35/h6-12,18-19,23,25,30H,4-5,13-17H2,1-3H3,(H,32,37)(H,31,33,34).
What are the key properties of N-(4-methoxycyclohexa-1,5-dien-1-yl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide?
N-(4-methoxycyclohexa-1,5-dien-1-yl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 515.66 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxycyclohexa-1,5-dien-1-yl)-7-pentan-3-yl-2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 126493171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).