6-(aminomethyl)-7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine

C29H35N7 — CID 163322009

IUPAC6-(aminomethyl)-7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4cc(CN)n(C5CCCC5)c4n3)cc2-c2ccccc2)CC1
InChIInChI=1S/C29H35N7/c1-34-13-15-35(16-14-34)27-12-11-23(18-26(27)21-7-3-2-4-8-21)32-29-31-20-22-17-25(19-30)36(28(22)33-29)24-9-5-6-10-24/h2-4,7-8,11-12,17-18,20,24H,5-6,9-10,13-16,19,30H2,1H3,(H,31,32,33)
InChIKeyCJZBVEFQWNNGOR-UHFFFAOYSA-N
MW481.65 g/mol
LogP5.17
Rot. Bonds6

About 6-(aminomethyl)-7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine

6-(aminomethyl)-7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 163322009) has the molecular formula C29H35N7 and a molecular weight of 481.65 g/mol. Its IUPAC name is 6-(aminomethyl)-7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-(aminomethyl)-7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID163322009
Molecular FormulaC29H35N7
Molecular Weight481.65 g/mol
Exact Mass481.30
IUPAC Name6-(aminomethyl)-7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc4cc(CN)n(C5CCCC5)c4n3)cc2-c2ccccc2)CC1
InChIInChI=1S/C29H35N7/c1-34-13-15-35(16-14-34)27-12-11-23(18-26(27)21-7-3-2-4-8-21)32-29-31-20-22-17-25(19-30)36(28(22)33-29)24-9-5-6-10-24/h2-4,7-8,11-12,17-18,20,24H,5-6,9-10,13-16,19,30H2,1H3,(H,31,32,33)
InChIKeyCJZBVEFQWNNGOR-UHFFFAOYSA-N
XLogP5.17
TPSA75.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.65
LogP ≤ 55.17
H-Bond Donors ≤ 52
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

1-cyclohexyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 143260391
8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one
CID 137436801
8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 137436787
7-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-N-phenylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 156634860
5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3R)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
CID 155528259
8-(1-acetylpiperidin-3-yl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-phenylpyrido[2,3-d]pyrimidin-7-one
CID 175011900
6-(4-chlorophenyl)sulfonyl-8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 53253064
6-amino-8-cyclopentyl-2-[(5-phenyl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 22329978
7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 44526804
6-(2-chlorophenyl)-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-propanoylpiperidin-3-yl]pyrido[2,3-d]pyrimidin-7-one
CID 137436898
2-[2-(4-methylpiperazin-1-yl)-5-[[7-(oxolan-2-ylmethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenoxy]ethanol
CID 166090791
7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-1-cyclopentylpyrimido[4,5-d]pyrimidin-2-one
CID 163387100

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 6-(aminomethyl)-7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 163322009) is 6-(aminomethyl)-7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 6-(aminomethyl)-7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 6-(aminomethyl)-7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3ncc4cc(CN)n(C5CCCC5)c4n3)cc2-c2ccccc2)CC1.
What is the InChIKey of 6-(aminomethyl)-7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is CJZBVEFQWNNGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7/c1-34-13-15-35(16-14-34)27-12-11-23(18-26(27)21-7-3-2-4-8-21)32-29-31-20-22-17-25(19-30)36(28(22)33-29)24-9-5-6-10-24/h2-4,7-8,11-12,17-18,20,24H,5-6,9-10,13-16,19,30H2,1H3,(H,31,32,33).
What are the key properties of 6-(aminomethyl)-7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
6-(aminomethyl)-7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 481.65 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-7-cyclopentyl-N-[4-(4-methylpiperazin-1-yl)-3-phenylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 163322009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).