3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrochloride

C29H31ClF2N8O — CID 23145967

IUPAC3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrochloride
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl
InChIInChI=1S/C29H30F2N8O.ClH/c1-19-3-6-23(14-26(19)37-29-34-8-7-25(36-29)22-15-32-18-33-16-22)35-28(40)20-4-5-21(24(13-20)27(30)31)17-39-11-9-38(2)10-12-39;/h3-8,13-16,18,27H,9-12,17H2,1-2H3,(H,35,40)(H,34,36,37);1H
InChIKeyGQMFAKXHIOPNKS-UHFFFAOYSA-N
MW581.07 g/mol
LogP5.34
Rot. Bonds8

About 3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrochloride

3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrochloride (PubChem CID 23145967) has the molecular formula C29H31ClF2N8O and a molecular weight of 581.07 g/mol. Its IUPAC name is 3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrochloride
PubChem CID23145967
Molecular FormulaC29H31ClF2N8O
Molecular Weight581.07 g/mol
Exact Mass580.23
IUPAC Name3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrochloride
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl
InChIInChI=1S/C29H30F2N8O.ClH/c1-19-3-6-23(14-26(19)37-29-34-8-7-25(36-29)22-15-32-18-33-16-22)35-28(40)20-4-5-21(24(13-20)27(30)31)17-39-11-9-38(2)10-12-39;/h3-8,13-16,18,27H,9-12,17H2,1-2H3,(H,35,40)(H,34,36,37);1H
InChIKeyGQMFAKXHIOPNKS-UHFFFAOYSA-N
XLogP5.34
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.07
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrochloride?
The IUPAC name of 3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrochloride (CID 23145967) is 3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrochloride.
What is the SMILES notation for 3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrochloride?
The canonical SMILES for 3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrochloride is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1.Cl.
What is the InChIKey of 3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrochloride?
The InChIKey is GQMFAKXHIOPNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N8O.ClH/c1-19-3-6-23(14-26(19)37-29-34-8-7-25(36-29)22-15-32-18-33-16-22)35-28(40)20-4-5-21(24(13-20)27(30)31)17-39-11-9-38(2)10-12-39;/h3-8,13-16,18,27H,9-12,17H2,1-2H3,(H,35,40)(H,34,36,37);1H.
What are the key properties of 3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrochloride?
3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrochloride has a molecular weight of 581.07 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]benzamide;hydrochloride is sourced from PubChem (CID 23145967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).