N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide

C32H35ClN8O2 — CID 138857405

IUPACN-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide
SMILESCCC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C32H35ClN8O2/c1-4-28(42)36-26-10-5-6-11-27(26)37-30-24(31(43)38-29-21(2)8-7-9-25(29)33)20-34-32(39-30)35-22-12-14-23(15-13-22)41-18-16-40(3)17-19-41/h5-15,20H,4,16-19H2,1-3H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
InChIKeyBHJOOAYUNMSUFJ-UHFFFAOYSA-N
MW599.14 g/mol
LogP6.28
Rot. Bonds9

About N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 138857405) has the molecular formula C32H35ClN8O2 and a molecular weight of 599.14 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide
PubChem CID138857405
Molecular FormulaC32H35ClN8O2
Molecular Weight599.14 g/mol
Exact Mass598.26
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide
SMILESCCC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C32H35ClN8O2/c1-4-28(42)36-26-10-5-6-11-27(26)37-30-24(31(43)38-29-21(2)8-7-9-25(29)33)20-34-32(39-30)35-22-12-14-23(15-13-22)41-18-16-40(3)17-19-41/h5-15,20H,4,16-19H2,1-3H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
InChIKeyBHJOOAYUNMSUFJ-UHFFFAOYSA-N
XLogP6.28
TPSA114.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.14
LogP ≤ 56.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)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

Related Compounds

N-(trans-4-(3-(2-Chlorophenyl)-7-((3-methyl-4-(4-methylpiperazin-1-yl)phenyl)amino)-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl)cyclohexyl)propionamide
CID 137628688
3-(2-chlorophenyl)-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 137638089
3-(2-Chloro-6-methylphenyl)-1-methyl-1-(6-(4-(4-methylpiperazin-1-yl)phenylamino)pyrimidin-4-yl)urea
CID 44412871
7-(2-chlorophenyl)-12-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)amino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
CID 60169069
12-[4-(4-Acetylpiperazin-1-yl)anilino]-7-(2-chlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
CID 68195071
2-((5-chloro-2-((4-(piperazin-1-yl)phenyl)amino)pyrimidin-4-yl)amino)-N-methylbenzamide
CID 71558939
6-(2,6-Dichlorophenyl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[4,3-d]pyrimidin-5-one
CID 71724879
2,4-diamino-6-[[(1S)-1-(8-chloro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 86763266
N-[3-[[[5-chloro-2-[3,5-dichloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475673
N-[3-[[[5-chloro-2-[3-chloro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475759
1-[(3S)-1-butanoylpyrrolidin-3-yl]-3-(2-chlorophenyl)-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 137632429
3-(2-chlorophenyl)-1-[(3S)-1-(3-methylbutanoyl)pyrrolidin-3-yl]-7-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 137645075

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide (CID 138857405) is N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide is CCC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide?
The InChIKey is BHJOOAYUNMSUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN8O2/c1-4-28(42)36-26-10-5-6-11-27(26)37-30-24(31(43)38-29-21(2)8-7-9-25(29)33)20-34-32(39-30)35-22-12-14-23(15-13-22)41-18-16-40(3)17-19-41/h5-15,20H,4,16-19H2,1-3H3,(H,36,42)(H,38,43)(H2,34,35,37,39).
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 599.14 g/mol, XLogP of 6.28, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 138857405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).