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

C99H106Cl3N23O7 — CID 167543586

IUPACN-[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
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1C.C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(Cl)c(CC)cc(OC)c1Cl.C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1OCc1c(C)cccc1Cl
InChIInChI=1S/C34H36Cl2N8O3.C33H36N8O2.C32H34ClN7O2/c1-5-21-19-27(47-4)30(36)31(29(21)35)41-33(46)24-20-37-34(38-22-11-13-23(14-12-22)44-17-15-43(3)16-18-44)42-32(24)40-26-10-8-7-9-25(26)39-28(45)6-2;1-5-29(42)36-27-11-6-7-12-28(27)37-31-26(32(43)38-30-22(2)9-8-10-23(30)3)21-34-33(39-31)35-24-13-15-25(16-14-24)41-19-17-40(4)18-20-41;1-4-30(41)36-27-10-5-6-11-28(27)37-31-29(42-21-25-22(2)8-7-9-26(25)33)20-34-32(38-31)35-23-12-14-24(15-13-23)40-18-16-39(3)17-19-40/h6-14,19-20H,2,5,15-18H2,1,3-4H3,(H,39,45)(H,41,46)(H2,37,38,40,42);5-16,21H,1,17-20H2,2-4H3,(H,36,42)(H,38,43)(H2,34,35,37,39);4-15,20H,1,16-19,21H2,2-3H3,(H,36,41)(H2,34,35,37,38)
InChIKeyBMVNWMJNMRYHEI-UHFFFAOYSA-N
MW1836.45 g/mol
LogP19.06
Rot. Bonds30

About 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

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 (PubChem CID 167543586) has the molecular formula C99H106Cl3N23O7 and a molecular weight of 1836.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID167543586
Molecular FormulaC99H106Cl3N23O7
Molecular Weight1836.45 g/mol
Exact Mass1833.77
IUPAC NameN-[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
SMILESC=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1C.C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(Cl)c(CC)cc(OC)c1Cl.C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1OCc1c(C)cccc1Cl
InChIInChI=1S/C34H36Cl2N8O3.C33H36N8O2.C32H34ClN7O2/c1-5-21-19-27(47-4)30(36)31(29(21)35)41-33(46)24-20-37-34(38-22-11-13-23(14-12-22)44-17-15-43(3)16-18-44)42-32(24)40-26-10-8-7-9-25(26)39-28(45)6-2;1-5-29(42)36-27-11-6-7-12-28(27)37-31-26(32(43)38-30-22(2)9-8-10-23(30)3)21-34-33(39-31)35-24-13-15-25(16-14-24)41-19-17-40(4)18-20-41;1-4-30(41)36-27-10-5-6-11-28(27)37-31-29(42-21-25-22(2)8-7-9-26(25)33)20-34-32(38-31)35-23-12-14-24(15-13-23)40-18-16-39(3)17-19-40/h6-14,19-20H,2,5,15-18H2,1,3-4H3,(H,39,45)(H,41,46)(H2,37,38,40,42);5-16,21H,1,17-20H2,2-4H3,(H,36,42)(H,38,43)(H2,34,35,37,39);4-15,20H,1,16-19,21H2,2-3H3,(H,36,41)(H2,34,35,37,38)
InChIKeyBMVNWMJNMRYHEI-UHFFFAOYSA-N
XLogP19.06
TPSA332.92 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001836.45
LogP ≤ 519.06
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

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-[[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 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
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
N-[2-[[5-[(4-hydroxyphenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 155432598
N-(2-chloro-6-methylphenyl)-4-[2-(ethenylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 155432590
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
4-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088861
4-(cyclobutylamino)-N-(2-methoxy-6-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088851
4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 44536053
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
4-(cyclopentylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088908

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(C)cccc1C.C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1c(Cl)c(CC)cc(OC)c1Cl.C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1OCc1c(C)cccc1Cl.
What is the InChIKey of 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?
The InChIKey is BMVNWMJNMRYHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2N8O3.C33H36N8O2.C32H34ClN7O2/c1-5-21-19-27(47-4)30(36)31(29(21)35)41-33(46)24-20-37-34(38-22-11-13-23(14-12-22)44-17-15-43(3)16-18-44)42-32(24)40-26-10-8-7-9-25(26)39-28(45)6-2;1-5-29(42)36-27-11-6-7-12-28(27)37-31-26(32(43)38-30-22(2)9-8-10-23(30)3)21-34-33(39-31)35-24-13-15-25(16-14-24)41-19-17-40(4)18-20-41;1-4-30(41)36-27-10-5-6-11-28(27)37-31-29(42-21-25-22(2)8-7-9-26(25)33)20-34-32(38-31)35-23-12-14-24(15-13-23)40-18-16-39(3)17-19-40/h6-14,19-20H,2,5,15-18H2,1,3-4H3,(H,39,45)(H,41,46)(H2,37,38,40,42);5-16,21H,1,17-20H2,2-4H3,(H,36,42)(H,38,43)(H2,34,35,37,39);4-15,20H,1,16-19,21H2,2-3H3,(H,36,41)(H2,34,35,37,38).
What are the key properties of 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?
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 has a molecular weight of 1836.45 g/mol, XLogP of 19.06, 30 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167543586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).