4-[2-[(2-chloroacetyl)amino]anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide

C63H65Cl3N16O4 — CID 167705520

IUPAC4-[2-[(2-chloroacetyl)amino]anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(=O)Nc2c(C)cccc2Cl)c1.Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccccc1NC(=O)CCl
InChIInChI=1S/C32H33ClN8O2.C31H32Cl2N8O2/c1-4-28(42)35-23-8-6-9-24(19-23)36-30-26(31(43)38-29-21(2)7-5-10-27(29)33)20-34-32(39-30)37-22-11-13-25(14-12-22)41-17-15-40(3)16-18-41;1-20-6-5-7-24(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/h4-14,19-20H,1,15-18H2,2-3H3,(H,35,42)(H,38,43)(H2,34,36,37,39);3-13,19H,14-18H2,1-2H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
InChIKeyZAVQVTDFKNZNRV-UHFFFAOYSA-N
MW1216.68 g/mol
LogP12.16
Rot. Bonds18

About 4-[2-[(2-chloroacetyl)amino]anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)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;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 167705520) has the molecular formula C63H65Cl3N16O4 and a molecular weight of 1216.68 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;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)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;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
PubChem CID167705520
Molecular FormulaC63H65Cl3N16O4
Molecular Weight1216.68 g/mol
Exact Mass1214.44
IUPAC Name4-[2-[(2-chloroacetyl)amino]anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(=O)Nc2c(C)cccc2Cl)c1.Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccccc1NC(=O)CCl
InChIInChI=1S/C32H33ClN8O2.C31H32Cl2N8O2/c1-4-28(42)35-23-8-6-9-24(19-23)36-30-26(31(43)38-29-21(2)7-5-10-27(29)33)20-34-32(39-30)37-22-11-13-25(14-12-22)41-17-15-40(3)16-18-41;1-20-6-5-7-24(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/h4-14,19-20H,1,15-18H2,2-3H3,(H,35,42)(H,38,43)(H2,34,36,37,39);3-13,19H,14-18H2,1-2H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
InChIKeyZAVQVTDFKNZNRV-UHFFFAOYSA-N
XLogP12.16
TPSA229.04 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001216.68
LogP ≤ 512.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[2-[(2-chloroacetyl)amino]anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide with MolForge

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Related Compounds

N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 154573782
N-(2-chloro-6-methylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 155432590
N-[2-[[5-[(2-chloro-6-methylphenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-(2,6-dichloro-3-ethyl-5-methoxyphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 167543586
N-(2,6-dimethylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 167578919
2-[4-(4-methylpiperazin-1-yl)anilino]-N-[(4-phenoxyphenyl)methyl]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 155415521
N-[3-[[5-chloro-4-[2-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 87055513
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 167676739
4-(3,3-difluorobutylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 175467004
N-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 161196847
4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088908
N-[2-[[5-[(4-hydroxyphenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 155432598
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454

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;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)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;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (CID 167705520) is 4-[2-[(2-chloroacetyl)amino]anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)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;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)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;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C(=O)Nc2c(C)cccc2Cl)c1.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;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The InChIKey is ZAVQVTDFKNZNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN8O2.C31H32Cl2N8O2/c1-4-28(42)35-23-8-6-9-24(19-23)36-30-26(31(43)38-29-21(2)7-5-10-27(29)33)20-34-32(39-30)37-22-11-13-25(14-12-22)41-17-15-40(3)16-18-41;1-20-6-5-7-24(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/h4-14,19-20H,1,15-18H2,2-3H3,(H,35,42)(H,38,43)(H2,34,36,37,39);3-13,19H,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;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)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;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 1216.68 g/mol, XLogP of 12.16, 18 rotatable bonds, 8 hydrogen bond donors, and 16 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;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 167705520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).