4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-5-methoxy-N-methylbenzamide

C28H31ClN6O3 — CID 118687840

IUPAC4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(C#Cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(OC)c3)nc2)c(Cl)c(OC)c1
InChIInChI=1S/C28H31ClN6O3/c1-17-15-35(16-18(2)33-17)23-9-8-22(12-24(23)37-4)34-28-31-13-19(14-32-28)6-7-20-10-21(27(36)30-3)11-25(38-5)26(20)29/h8-14,17-18,33H,15-16H2,1-5H3,(H,30,36)(H,31,32,34)/t17-,18+
InChIKeyJTZNTZVHOMWJTI-HDICACEKSA-N
MW535.05 g/mol
LogP3.84
Rot. Bonds6

About 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-5-methoxy-N-methylbenzamide

4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-5-methoxy-N-methylbenzamide (PubChem CID 118687840) has the molecular formula C28H31ClN6O3 and a molecular weight of 535.05 g/mol. Its IUPAC name is 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-5-methoxy-N-methylbenzamide
PubChem CID118687840
Molecular FormulaC28H31ClN6O3
Molecular Weight535.05 g/mol
Exact Mass534.21
IUPAC Name4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(C#Cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(OC)c3)nc2)c(Cl)c(OC)c1
InChIInChI=1S/C28H31ClN6O3/c1-17-15-35(16-18(2)33-17)23-9-8-22(12-24(23)37-4)34-28-31-13-19(14-32-28)6-7-20-10-21(27(36)30-3)11-25(38-5)26(20)29/h8-14,17-18,33H,15-16H2,1-5H3,(H,30,36)(H,31,32,34)/t17-,18+
InChIKeyJTZNTZVHOMWJTI-HDICACEKSA-N
XLogP3.84
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.05
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-5-methoxy-N-methylbenzamide 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

3-[[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide
CID 118687836
4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methylanilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
CID 118899426
3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-4-fluoro-5-methoxy-N-methylbenzamide
CID 90435733
5-[2-(2,6-dichloro-3,5-dimethoxyphenyl)ethynyl]-N-[3-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]pyrimidin-2-amine
CID 90166024
4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide
CID 85469278
4-chloro-3-[[2-[4-[(2S)-2,6-dimethyl-2,3-dihydro-1H-pyrazin-4-yl]-3-fluoroanilino]pyrimidin-5-yl]oxymethyl]-2-fluoro-5-methoxy-N-methylbenzamide
CID 130206673
3-[2-[2-[3-[(5R,7R)-5,7-dimethyl-1,3,6-thiadiazepan-3-yl]anilino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
CID 163851478
4-chloro-3-methoxy-N-methyl-5-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]benzamide
CID 85469322
5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid
CID 169085574
4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]pyrimidin-5-yl]ethyl]benzamide
CID 118687857
N-(4-cyanophenyl)-2-(3,4-dimethoxyanilino)pyrimidine-5-carboxamide
CID 109269995
4-chloro-3-[2-[2-[(1-cyclobutylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-5-methoxy-N-methylbenzamide
CID 86304980

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-5-methoxy-N-methylbenzamide?
The IUPAC name of 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-5-methoxy-N-methylbenzamide (CID 118687840) is 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-5-methoxy-N-methylbenzamide?
The canonical SMILES for 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-5-methoxy-N-methylbenzamide is CNC(=O)c1cc(C#Cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(OC)c3)nc2)c(Cl)c(OC)c1.
What is the InChIKey of 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-5-methoxy-N-methylbenzamide?
The InChIKey is JTZNTZVHOMWJTI-HDICACEKSA-N. The full InChI is InChI=1S/C28H31ClN6O3/c1-17-15-35(16-18(2)33-17)23-9-8-22(12-24(23)37-4)34-28-31-13-19(14-32-28)6-7-20-10-21(27(36)30-3)11-25(38-5)26(20)29/h8-14,17-18,33H,15-16H2,1-5H3,(H,30,36)(H,31,32,34)/t17-,18+.
What are the key properties of 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-5-methoxy-N-methylbenzamide?
4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-5-methoxy-N-methylbenzamide has a molecular weight of 535.05 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]ethynyl]-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 118687840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).