N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

C35H40ClN9O2 — CID 155432379

IUPACN-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccccc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C35H40ClN9O2/c1-24-9-7-10-28(36)32(24)41-34(47)27-23-37-35(38-25-14-16-26(17-15-25)45-21-19-44(4)20-22-45)42-33(27)40-30-12-6-5-11-29(30)39-31(46)13-8-18-43(2)3/h5-17,23H,18-22H2,1-4H3,(H,39,46)(H,41,47)(H2,37,38,40,42)/b13-8+
InChIKeyQEBURBCBVOUBGS-MDWZMJQESA-N
MW654.22 g/mol
LogP5.99
Rot. Bonds11

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

N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 155432379) has the molecular formula C35H40ClN9O2 and a molecular weight of 654.22 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID155432379
Molecular FormulaC35H40ClN9O2
Molecular Weight654.22 g/mol
Exact Mass653.30
IUPAC NameN-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESCc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccccc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C35H40ClN9O2/c1-24-9-7-10-28(36)32(24)41-34(47)27-23-37-35(38-25-14-16-26(17-15-25)45-21-19-44(4)20-22-45)42-33(27)40-30-12-6-5-11-29(30)39-31(46)13-8-18-43(2)3/h5-17,23H,18-22H2,1-4H3,(H,39,46)(H,41,47)(H2,37,38,40,42)/b13-8+
InChIKeyQEBURBCBVOUBGS-MDWZMJQESA-N
XLogP5.99
TPSA117.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.22
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 155432379) is N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccccc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is QEBURBCBVOUBGS-MDWZMJQESA-N. The full InChI is InChI=1S/C35H40ClN9O2/c1-24-9-7-10-28(36)32(24)41-34(47)27-23-37-35(38-25-14-16-26(17-15-25)45-21-19-44(4)20-22-45)42-33(27)40-30-12-6-5-11-29(30)39-31(46)13-8-18-43(2)3/h5-17,23H,18-22H2,1-4H3,(H,39,46)(H,41,47)(H2,37,38,40,42)/b13-8+.
What are the key properties of N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 654.22 g/mol, XLogP of 5.99, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-4-[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155432379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).