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

C96H100Cl3FN24O6 — CID 167581581

IUPACN-(2-chloro-6-methylphenyl)-4-[2-fluoro-6-(prop-2-enoylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1cccc(F)c1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl.C=CC(=O)Nc1ccccc1Nc1nc(Nc2cccc(N3CCN(C)CC3)c2)ncc1C(=O)Nc1c(C)cccc1Cl.CCC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C32H32ClFN8O2.C32H33ClN8O2.C32H35ClN8O2/c1-4-27(43)37-26-10-6-9-25(34)29(26)38-30-23(31(44)39-28-20(2)7-5-8-24(28)33)19-35-32(40-30)36-21-11-13-22(14-12-21)42-17-15-41(3)16-18-42;1-4-28(42)36-26-13-5-6-14-27(26)37-30-24(31(43)38-29-21(2)9-7-12-25(29)33)20-34-32(39-30)35-22-10-8-11-23(19-22)41-17-15-40(3)16-18-41;1-4-28(42)36-26-10-5-6-11-27(26)37-30-24(31(43)38-29-21(2)8-7-9-25(29)33)20-34-32(39-30)35-22-12-14-23(15-13-22)41-18-16-40(3)17-19-41/h4-14,19H,1,15-18H2,2-3H3,(H,37,43)(H,39,44)(H2,35,36,38,40);4-14,19-20H,1,15-18H2,2-3H3,(H,36,42)(H,38,43)(H2,34,35,37,39);5-15,20H,4,16-19H2,1-3H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
InChIKeyHFZDLGXGSQNWHJ-UHFFFAOYSA-N
MW1811.37 g/mol
LogP18.53
Rot. Bonds27

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

N-(2-chloro-6-methylphenyl)-4-[2-fluoro-6-(prop-2-enoylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 167581581) has the molecular formula C96H100Cl3FN24O6 and a molecular weight of 1811.37 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-4-[2-fluoro-6-(prop-2-enoylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-6-methylphenyl)-4-[2-fluoro-6-(prop-2-enoylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
PubChem CID167581581
Molecular FormulaC96H100Cl3FN24O6
Molecular Weight1811.37 g/mol
Exact Mass1808.73
IUPAC NameN-(2-chloro-6-methylphenyl)-4-[2-fluoro-6-(prop-2-enoylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)Nc1cccc(F)c1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl.C=CC(=O)Nc1ccccc1Nc1nc(Nc2cccc(N3CCN(C)CC3)c2)ncc1C(=O)Nc1c(C)cccc1Cl.CCC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl
InChIInChI=1S/C32H32ClFN8O2.C32H33ClN8O2.C32H35ClN8O2/c1-4-27(43)37-26-10-6-9-25(34)29(26)38-30-23(31(44)39-28-20(2)7-5-8-24(28)33)19-35-32(40-30)36-21-11-13-22(14-12-21)42-17-15-41(3)16-18-42;1-4-28(42)36-26-13-5-6-14-27(26)37-30-24(31(43)38-29-21(2)9-7-12-25(29)33)20-34-32(39-30)35-22-10-8-11-23(19-22)41-17-15-40(3)16-18-41;1-4-28(42)36-26-10-5-6-11-27(26)37-30-24(31(43)38-29-21(2)8-7-9-25(29)33)20-34-32(39-30)35-22-12-14-23(15-13-22)41-18-16-40(3)17-19-41/h4-14,19H,1,15-18H2,2-3H3,(H,37,43)(H,39,44)(H2,35,36,38,40);4-14,19-20H,1,15-18H2,2-3H3,(H,36,42)(H,38,43)(H2,34,35,37,39);5-15,20H,4,16-19H2,1-3H3,(H,36,42)(H,38,43)(H2,34,35,37,39)
InChIKeyHFZDLGXGSQNWHJ-UHFFFAOYSA-N
XLogP18.53
TPSA343.56 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001811.37
LogP ≤ 518.53
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze N-(2-chloro-6-methylphenyl)-4-[2-fluoro-6-(prop-2-enoylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(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-(propanoylamino)anilino]pyrimidine-5-carboxamide
CID 138857405
4-((2-Acrylamidophenyl)amino)-N-(2-chloro-6-methylphenyl)-2-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidine-5-carboxamide
CID 154573782
N-(2,4-dichloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 155415443
N-(2-chloro-6-methylphenyl)-2-[2-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 155415493
N-(2-chloro-4,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 155415508
N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 155415513
N-(2-chloro-6-methylphenyl)-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 155415517
N-(2-chloro-4-cyano-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 155415561
4-[2-[(2-chloroacetyl)amino]anilino]-N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 155432267
N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[4-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 155432378
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
N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide
CID 155432383

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-4-[2-fluoro-6-(prop-2-enoylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-4-[2-fluoro-6-(prop-2-enoylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide (CID 167581581) is N-(2-chloro-6-methylphenyl)-4-[2-fluoro-6-(prop-2-enoylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-4-[2-fluoro-6-(prop-2-enoylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-4-[2-fluoro-6-(prop-2-enoylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is C=CC(=O)Nc1cccc(F)c1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl.C=CC(=O)Nc1ccccc1Nc1nc(Nc2cccc(N3CCN(C)CC3)c2)ncc1C(=O)Nc1c(C)cccc1Cl.CCC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1Cl.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-4-[2-fluoro-6-(prop-2-enoylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
The InChIKey is HFZDLGXGSQNWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN8O2.C32H33ClN8O2.C32H35ClN8O2/c1-4-27(43)37-26-10-6-9-25(34)29(26)38-30-23(31(44)39-28-20(2)7-5-8-24(28)33)19-35-32(40-30)36-21-11-13-22(14-12-21)42-17-15-41(3)16-18-42;1-4-28(42)36-26-13-5-6-14-27(26)37-30-24(31(43)38-29-21(2)9-7-12-25(29)33)20-34-32(39-30)35-22-10-8-11-23(19-22)41-17-15-40(3)16-18-41;1-4-28(42)36-26-10-5-6-11-27(26)37-30-24(31(43)38-29-21(2)8-7-9-25(29)33)20-34-32(39-30)35-22-12-14-23(15-13-22)41-18-16-40(3)17-19-41/h4-14,19H,1,15-18H2,2-3H3,(H,37,43)(H,39,44)(H2,35,36,38,40);4-14,19-20H,1,15-18H2,2-3H3,(H,36,42)(H,38,43)(H2,34,35,37,39);5-15,20H,4,16-19H2,1-3H3,(H,36,42)(H,38,43)(H2,34,35,37,39).
What are the key properties of N-(2-chloro-6-methylphenyl)-4-[2-fluoro-6-(prop-2-enoylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide?
N-(2-chloro-6-methylphenyl)-4-[2-fluoro-6-(prop-2-enoylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 1811.37 g/mol, XLogP of 18.53, 27 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-4-[2-fluoro-6-(prop-2-enoylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-4-[2-(propanoylamino)anilino]pyrimidine-5-carboxamide;N-(2-chloro-6-methylphenyl)-2-[3-(4-methylpiperazin-1-yl)anilino]-4-[2-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 167581581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).