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

C31H32Cl2N8O2 — CID 155432267

IUPAC4-[2-[(2-chloroacetyl)amino]anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccccc1NC(=O)CCl
InChIInChI=1S/C31H32Cl2N8O2/c1-20-6-5-7-24(33)28(20)38-30(43)23-19-34-31(35-21-10-12-22(13-11-21)41-16-14-40(2)15-17-41)39-29(23)37-26-9-4-3-8-25(26)36-27(42)18-32/h3-13,19H,14-18H2,1-2H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
InChIKeyRLPWABGXIQLSMF-UHFFFAOYSA-N
MW619.56 g/mol
LogP6.11
Rot. Bonds9

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

4-[2-[(2-chloroacetyl)amino]anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 155432267) has the molecular formula C31H32Cl2N8O2 and a molecular weight of 619.56 g/mol. Its IUPAC name is 4-[2-[(2-chloroacetyl)amino]anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[2-[(2-chloroacetyl)amino]anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID155432267
Molecular FormulaC31H32Cl2N8O2
Molecular Weight619.56 g/mol
Exact Mass618.20
IUPAC Name4-[2-[(2-chloroacetyl)amino]anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccccc1NC(=O)CCl
InChIInChI=1S/C31H32Cl2N8O2/c1-20-6-5-7-24(33)28(20)38-30(43)23-19-34-31(35-21-10-12-22(13-11-21)41-16-14-40(2)15-17-41)39-29(23)37-26-9-4-3-8-25(26)36-27(42)18-32/h3-13,19H,14-18H2,1-2H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
InChIKeyRLPWABGXIQLSMF-UHFFFAOYSA-N
XLogP6.11
TPSA114.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.56
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-chloroacetyl)amino]anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[2-[(2-chloroacetyl)amino]anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 155432267) is 4-[2-[(2-chloroacetyl)amino]anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[2-[(2-chloroacetyl)amino]anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[2-[(2-chloroacetyl)amino]anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccccc1NC(=O)CCl.
What is the InChIKey of 4-[2-[(2-chloroacetyl)amino]anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is RLPWABGXIQLSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32Cl2N8O2/c1-20-6-5-7-24(33)28(20)38-30(43)23-19-34-31(35-21-10-12-22(13-11-21)41-16-14-40(2)15-17-41)39-29(23)37-26-9-4-3-8-25(26)36-27(42)18-32/h3-13,19H,14-18H2,1-2H3,(H,36,42)(H,38,43)(H2,34,35,37,39).
What are the key properties of 4-[2-[(2-chloroacetyl)amino]anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
4-[2-[(2-chloroacetyl)amino]anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 619.56 g/mol, XLogP of 6.11, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-chloroacetyl)amino]anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155432267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).