6-(3-methylbutyl)-7-pentan-3-yl-N-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine

C26H38N6 — CID 161342534

IUPAC6-(3-methylbutyl)-7-pentan-3-yl-N-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCC(CC)n1c(CCC(C)C)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21
InChIInChI=1S/C26H38N6/c1-5-22(6-2)32-24(10-7-19(3)4)17-20-18-28-26(30-25(20)32)29-21-8-11-23(12-9-21)31-15-13-27-14-16-31/h8-9,11-12,17-19,22,27H,5-7,10,13-16H2,1-4H3,(H,28,29,30)
InChIKeyVMWAXUWWAGUYNA-UHFFFAOYSA-N
MW434.63 g/mol
LogP5.53
Rot. Bonds9

About 6-(3-methylbutyl)-7-pentan-3-yl-N-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine

6-(3-methylbutyl)-7-pentan-3-yl-N-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 161342534) has the molecular formula C26H38N6 and a molecular weight of 434.63 g/mol. Its IUPAC name is 6-(3-methylbutyl)-7-pentan-3-yl-N-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-(3-methylbutyl)-7-pentan-3-yl-N-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID161342534
Molecular FormulaC26H38N6
Molecular Weight434.63 g/mol
Exact Mass434.32
IUPAC Name6-(3-methylbutyl)-7-pentan-3-yl-N-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCCC(CC)n1c(CCC(C)C)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21
InChIInChI=1S/C26H38N6/c1-5-22(6-2)32-24(10-7-19(3)4)17-20-18-28-26(30-25(20)32)29-21-8-11-23(12-9-21)31-15-13-27-14-16-31/h8-9,11-12,17-19,22,27H,5-7,10,13-16H2,1-4H3,(H,28,29,30)
InChIKeyVMWAXUWWAGUYNA-UHFFFAOYSA-N
XLogP5.53
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.63
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(3-methylbutyl)-7-pentan-3-yl-N-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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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
9-pentan-3-yl-2-(4-piperazin-1-ylanilino)-7H-purin-8-one
CID 58016031
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
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
N-(4-piperazin-1-ylphenyl)-9-propan-2-yl-7H-pyrrolo[3,4-h]quinazolin-2-amine
CID 167674771
8-cyclopentyl-6-fluoro-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 134135542
8-(2-adamantyl)-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 151718666
1-[4-[4-[(7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazin-1-yl]propan-1-one
CID 58015757
N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 82513989
8-(1,5-diphenoxypentan-3-yl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 18375017
8-hex-3-yn-2-yl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18374890

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylbutyl)-7-pentan-3-yl-N-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 6-(3-methylbutyl)-7-pentan-3-yl-N-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 161342534) is 6-(3-methylbutyl)-7-pentan-3-yl-N-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 6-(3-methylbutyl)-7-pentan-3-yl-N-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 6-(3-methylbutyl)-7-pentan-3-yl-N-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is CCC(CC)n1c(CCC(C)C)cc2cnc(Nc3ccc(N4CCNCC4)cc3)nc21.
What is the InChIKey of 6-(3-methylbutyl)-7-pentan-3-yl-N-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is VMWAXUWWAGUYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6/c1-5-22(6-2)32-24(10-7-19(3)4)17-20-18-28-26(30-25(20)32)29-21-8-11-23(12-9-21)31-15-13-27-14-16-31/h8-9,11-12,17-19,22,27H,5-7,10,13-16H2,1-4H3,(H,28,29,30).
What are the key properties of 6-(3-methylbutyl)-7-pentan-3-yl-N-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?
6-(3-methylbutyl)-7-pentan-3-yl-N-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 434.63 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylbutyl)-7-pentan-3-yl-N-(4-piperazin-1-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 161342534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).