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

C30H39N7O — CID 169088856

IUPAC4-(cyclohexylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1CCCCC1
InChIInChI=1S/C30H39N7O/c1-21-8-7-9-22(2)27(21)34-29(38)26-20-31-30(35-28(26)32-23-10-5-4-6-11-23)33-24-12-14-25(15-13-24)37-18-16-36(3)17-19-37/h7-9,12-15,20,23H,4-6,10-11,16-19H2,1-3H3,(H,34,38)(H2,31,32,33,35)
InChIKeyFVQJYGOXWQDDPJ-UHFFFAOYSA-N
MW513.69 g/mol
LogP5.59
Rot. Bonds7

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

4-(cyclohexylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 169088856) has the molecular formula C30H39N7O and a molecular weight of 513.69 g/mol. Its IUPAC name is 4-(cyclohexylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID169088856
Molecular FormulaC30H39N7O
Molecular Weight513.69 g/mol
Exact Mass513.32
IUPAC Name4-(cyclohexylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1NC1CCCCC1
InChIInChI=1S/C30H39N7O/c1-21-8-7-9-22(2)27(21)34-29(38)26-20-31-30(35-28(26)32-23-10-5-4-6-11-23)33-24-12-14-25(15-13-24)37-18-16-36(3)17-19-37/h7-9,12-15,20,23H,4-6,10-11,16-19H2,1-3H3,(H,34,38)(H2,31,32,33,35)
InChIKeyFVQJYGOXWQDDPJ-UHFFFAOYSA-N
XLogP5.59
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(cyclohexylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(cyclohexylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 169088856) is 4-(cyclohexylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(cyclohexylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(cyclohexylamino)-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)nc1NC1CCCCC1.
What is the InChIKey of 4-(cyclohexylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is FVQJYGOXWQDDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O/c1-21-8-7-9-22(2)27(21)34-29(38)26-20-31-30(35-28(26)32-23-10-5-4-6-11-23)33-24-12-14-25(15-13-24)37-18-16-36(3)17-19-37/h7-9,12-15,20,23H,4-6,10-11,16-19H2,1-3H3,(H,34,38)(H2,31,32,33,35).
What are the key properties of 4-(cyclohexylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
4-(cyclohexylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 513.69 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 169088856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).