N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(3-sulfanylpropanoylamino)anilino]pyrimidine-5-carboxamide

C32H35ClN8O2S — CID 138756238

IUPACN-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(3-sulfanylpropanoylamino)anilino]pyrimidine-5-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccccc1NC(=O)CCS
InChIInChI=1S/C32H35ClN8O2S/c1-21-6-5-7-25(33)29(21)38-31(43)24-20-34-32(35-22-10-12-23(13-11-22)41-17-15-40(2)16-18-41)39-30(24)37-27-9-4-3-8-26(27)36-28(42)14-19-44/h3-13,20,44H,14-19H2,1-2H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
InChIKeyDAGXFHSSYQPSAG-UHFFFAOYSA-N
MW631.21 g/mol
LogP6.19
Rot. Bonds10

About N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(3-sulfanylpropanoylamino)anilino]pyrimidine-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(3-sulfanylpropanoylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 138756238) has the molecular formula C32H35ClN8O2S and a molecular weight of 631.21 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(3-sulfanylpropanoylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(3-sulfanylpropanoylamino)anilino]pyrimidine-5-carboxamide
PubChem CID138756238
Molecular FormulaC32H35ClN8O2S
Molecular Weight631.21 g/mol
Exact Mass630.23
IUPAC NameN-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(3-sulfanylpropanoylamino)anilino]pyrimidine-5-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccccc1NC(=O)CCS
InChIInChI=1S/C32H35ClN8O2S/c1-21-6-5-7-25(33)29(21)38-31(43)24-20-34-32(35-22-10-12-23(13-11-22)41-17-15-40(2)16-18-41)39-30(24)37-27-9-4-3-8-26(27)36-28(42)14-19-44/h3-13,20,44H,14-19H2,1-2H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
InChIKeyDAGXFHSSYQPSAG-UHFFFAOYSA-N
XLogP6.19
TPSA114.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.21
LogP ≤ 56.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(3-sulfanylpropanoylamino)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(3-sulfanylpropanoylamino)anilino]pyrimidine-5-carboxamide (CID 138756238) is N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(3-sulfanylpropanoylamino)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(3-sulfanylpropanoylamino)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(3-sulfanylpropanoylamino)anilino]pyrimidine-5-carboxamide is Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccccc1NC(=O)CCS.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(3-sulfanylpropanoylamino)anilino]pyrimidine-5-carboxamide?
The InChIKey is DAGXFHSSYQPSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN8O2S/c1-21-6-5-7-25(33)29(21)38-31(43)24-20-34-32(35-22-10-12-23(13-11-22)41-17-15-40(2)16-18-41)39-30(24)37-27-9-4-3-8-26(27)36-28(42)14-19-44/h3-13,20,44H,14-19H2,1-2H3,(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-(3-sulfanylpropanoylamino)anilino]pyrimidine-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(3-sulfanylpropanoylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 631.21 g/mol, XLogP of 6.19, 10 rotatable bonds, 5 hydrogen bond donors, and 9 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-(3-sulfanylpropanoylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 138756238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).