4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

C29H37N7O — CID 169088908

IUPAC4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1CCCC1
InChIInChI=1S/C29H37N7O/c1-20-7-6-8-21(2)26(20)33-28(37)25-19-30-29(34-27(25)31-22-9-4-5-10-22)32-23-11-13-24(14-12-23)36-17-15-35(3)16-18-36/h6-8,11-14,19,22H,4-5,9-10,15-18H2,1-3H3,(H,33,37)(H2,30,31,32,34)
InChIKeyBLQCAGWUWSASNH-UHFFFAOYSA-N
MW499.66 g/mol
LogP5.20
Rot. Bonds7

About 4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 169088908) has the molecular formula C29H37N7O and a molecular weight of 499.66 g/mol. Its IUPAC name is 4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID169088908
Molecular FormulaC29H37N7O
Molecular Weight499.66 g/mol
Exact Mass499.31
IUPAC Name4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1CCCC1
InChIInChI=1S/C29H37N7O/c1-20-7-6-8-21(2)26(20)33-28(37)25-19-30-29(34-27(25)31-22-9-4-5-10-22)32-23-11-13-24(14-12-23)36-17-15-35(3)16-18-36/h6-8,11-14,19,22H,4-5,9-10,15-18H2,1-3H3,(H,33,37)(H2,30,31,32,34)
InChIKeyBLQCAGWUWSASNH-UHFFFAOYSA-N
XLogP5.20
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.20
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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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 169088908) is 4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1CCCC1.
What is the InChIKey of 4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is BLQCAGWUWSASNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O/c1-20-7-6-8-21(2)26(20)33-28(37)25-19-30-29(34-27(25)31-22-9-4-5-10-22)32-23-11-13-24(14-12-23)36-17-15-35(3)16-18-36/h6-8,11-14,19,22H,4-5,9-10,15-18H2,1-3H3,(H,33,37)(H2,30,31,32,34).
What are the key properties of 4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 499.66 g/mol, XLogP of 5.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 169088908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).