2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzamide

C78H95Cl2N21O3 — CID 158044121

IUPAC2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzamide
SMILESCN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)N4CCCC4)n3)cc2)CC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Nc1ccccc1C(=O)N(C)C
InChIInChI=1S/C27H32ClN7O.C26H33N7O.C25H30ClN7O/c1-33-14-16-34(17-15-33)19-20-8-10-21(11-9-20)30-27-29-18-23(28)25(32-27)31-24-7-3-2-6-22(24)26(36)35-12-4-5-13-35;1-19-17-27-26(30-24(19)29-23-8-6-5-7-22(23)25(34)31(2)3)28-21-11-9-20(10-12-21)18-33-15-13-32(4)14-16-33;1-31(2)24(34)20-6-4-5-7-22(20)29-23-21(26)16-27-25(30-23)28-19-10-8-18(9-11-19)17-33-14-12-32(3)13-15-33/h2-3,6-11,18H,4-5,12-17,19H2,1H3,(H2,29,30,31,32);5-12,17H,13-16,18H2,1-4H3,(H2,27,28,29,30);4-11,16H,12-15,17H2,1-3H3,(H2,27,28,29,30)
InChIKeyFIRWTYQCPSCYEJ-UHFFFAOYSA-N
MW1445.67 g/mol
LogP12.39
Rot. Bonds21

About 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzamide

2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzamide (PubChem CID 158044121) has the molecular formula C78H95Cl2N21O3 and a molecular weight of 1445.67 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzamide
PubChem CID158044121
Molecular FormulaC78H95Cl2N21O3
Molecular Weight1445.67 g/mol
Exact Mass1443.73
IUPAC Name2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzamide
SMILESCN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)N4CCCC4)n3)cc2)CC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Nc1ccccc1C(=O)N(C)C
InChIInChI=1S/C27H32ClN7O.C26H33N7O.C25H30ClN7O/c1-33-14-16-34(17-15-33)19-20-8-10-21(11-9-20)30-27-29-18-23(28)25(32-27)31-24-7-3-2-6-22(24)26(36)35-12-4-5-13-35;1-19-17-27-26(30-24(19)29-23-8-6-5-7-22(23)25(34)31(2)3)28-21-11-9-20(10-12-21)18-33-15-13-32(4)14-16-33;1-31(2)24(34)20-6-4-5-7-22(20)29-23-21(26)16-27-25(30-23)28-19-10-8-18(9-11-19)17-33-14-12-32(3)13-15-33/h2-3,6-11,18H,4-5,12-17,19H2,1H3,(H2,29,30,31,32);5-12,17H,13-16,18H2,1-4H3,(H2,27,28,29,30);4-11,16H,12-15,17H2,1-3H3,(H2,27,28,29,30)
InChIKeyFIRWTYQCPSCYEJ-UHFFFAOYSA-N
XLogP12.39
TPSA229.89 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001445.67
LogP ≤ 512.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzamide (CID 158044121) is 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzamide is CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)N(C)C)n3)cc2)CC1.CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)N4CCCC4)n3)cc2)CC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Nc1ccccc1C(=O)N(C)C.
What is the InChIKey of 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzamide?
The InChIKey is FIRWTYQCPSCYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O.C26H33N7O.C25H30ClN7O/c1-33-14-16-34(17-15-33)19-20-8-10-21(11-9-20)30-27-29-18-23(28)25(32-27)31-24-7-3-2-6-22(24)26(36)35-12-4-5-13-35;1-19-17-27-26(30-24(19)29-23-8-6-5-7-22(23)25(34)31(2)3)28-21-11-9-20(10-12-21)18-33-15-13-32(4)14-16-33;1-31(2)24(34)20-6-4-5-7-22(20)29-23-21(26)16-27-25(30-23)28-19-10-8-18(9-11-19)17-33-14-12-32(3)13-15-33/h2-3,6-11,18H,4-5,12-17,19H2,1H3,(H2,29,30,31,32);5-12,17H,13-16,18H2,1-4H3,(H2,27,28,29,30);4-11,16H,12-15,17H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzamide?
2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzamide has a molecular weight of 1445.67 g/mol, XLogP of 12.39, 21 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzamide;[2-[[5-chloro-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;N,N-dimethyl-2-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 158044121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).