N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C30H34F3N9O — CID 25056506

IUPACN-[4-methyl-3-[[5-methyl-2-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)n(-c2cc(NCCN3CCN(C)CC3)ncn2)n1
InChIInChI=1S/C30H34F3N9O/c1-20-7-8-24(37-29(43)22-5-4-6-23(16-22)30(31,32)33)17-25(20)38-28-15-21(2)39-42(28)27-18-26(35-19-36-27)34-9-10-41-13-11-40(3)12-14-41/h4-8,15-19,38H,9-14H2,1-3H3,(H,37,43)(H,34,35,36)
InChIKeySHQQAEHQMNKROS-UHFFFAOYSA-N
MW593.66 g/mol
LogP4.95
Rot. Bonds9

About N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 25056506) has the molecular formula C30H34F3N9O and a molecular weight of 593.66 g/mol. Its IUPAC name is N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[5-methyl-2-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID25056506
Molecular FormulaC30H34F3N9O
Molecular Weight593.66 g/mol
Exact Mass593.28
IUPAC NameN-[4-methyl-3-[[5-methyl-2-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)n(-c2cc(NCCN3CCN(C)CC3)ncn2)n1
InChIInChI=1S/C30H34F3N9O/c1-20-7-8-24(37-29(43)22-5-4-6-23(16-22)30(31,32)33)17-25(20)38-28-15-21(2)39-42(28)27-18-26(35-19-36-27)34-9-10-41-13-11-40(3)12-14-41/h4-8,15-19,38H,9-14H2,1-3H3,(H,37,43)(H,34,35,36)
InChIKeySHQQAEHQMNKROS-UHFFFAOYSA-N
XLogP4.95
TPSA103.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.66
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 25056506) is N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1cc(Nc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)n(-c2cc(NCCN3CCN(C)CC3)ncn2)n1.
What is the InChIKey of N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SHQQAEHQMNKROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N9O/c1-20-7-8-24(37-29(43)22-5-4-6-23(16-22)30(31,32)33)17-25(20)38-28-15-21(2)39-42(28)27-18-26(35-19-36-27)34-9-10-41-13-11-40(3)12-14-41/h4-8,15-19,38H,9-14H2,1-3H3,(H,37,43)(H,34,35,36).
What are the key properties of N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 593.66 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-methylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 25056506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).