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

C33H40F3N11O — CID 25057019

IUPACN-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2cc(NC(=O)c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)n(-c2cc(NN3CCN(C)CC3)ncn2)n1
InChIInChI=1S/C33H40F3N11O/c1-22-5-6-26(39-32(48)24-16-25(33(34,35)36)18-27(17-24)45-11-7-43(3)8-12-45)19-28(22)40-31-15-23(2)41-47(31)30-20-29(37-21-38-30)42-46-13-9-44(4)10-14-46/h5-6,15-21,40H,7-14H2,1-4H3,(H,39,48)(H,37,38,42)
InChIKeyIIEHJOQKYBGKMZ-UHFFFAOYSA-N
MW663.75 g/mol
LogP4.62
Rot. Bonds8

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

N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 25057019) has the molecular formula C33H40F3N11O and a molecular weight of 663.75 g/mol. Its IUPAC name is N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID25057019
Molecular FormulaC33H40F3N11O
Molecular Weight663.75 g/mol
Exact Mass663.34
IUPAC NameN-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
SMILESCc1cc(Nc2cc(NC(=O)c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)n(-c2cc(NN3CCN(C)CC3)ncn2)n1
InChIInChI=1S/C33H40F3N11O/c1-22-5-6-26(39-32(48)24-16-25(33(34,35)36)18-27(17-24)45-11-7-43(3)8-12-45)19-28(22)40-31-15-23(2)41-47(31)30-20-29(37-21-38-30)42-46-13-9-44(4)10-14-46/h5-6,15-21,40H,7-14H2,1-4H3,(H,39,48)(H,37,38,42)
InChIKeyIIEHJOQKYBGKMZ-UHFFFAOYSA-N
XLogP4.62
TPSA109.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.75
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide (CID 25057019) is N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is Cc1cc(Nc2cc(NC(=O)c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)n(-c2cc(NN3CCN(C)CC3)ncn2)n1.
What is the InChIKey of N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is IIEHJOQKYBGKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N11O/c1-22-5-6-26(39-32(48)24-16-25(33(34,35)36)18-27(17-24)45-11-7-43(3)8-12-45)19-28(22)40-31-15-23(2)41-47(31)30-20-29(37-21-38-30)42-46-13-9-44(4)10-14-46/h5-6,15-21,40H,7-14H2,1-4H3,(H,39,48)(H,37,38,42).
What are the key properties of N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 663.75 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[5-methyl-2-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 25057019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).