N-[2-chloro-5-[6-ethenyl-5-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C32H31ClF3N7O2 — CID 146555685

IUPACN-[2-chloro-5-[6-ethenyl-5-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESC=Cc1nc(-c2cccnc2)nc(Oc2ccc(Cl)c(NC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c2)c1NC
InChIInChI=1S/C32H31ClF3N7O2/c1-4-26-28(37-2)31(41-29(39-26)21-6-5-11-38-18-21)45-23-9-10-25(33)27(17-23)40-30(44)20-7-8-22(24(16-20)32(34,35)36)19-43-14-12-42(3)13-15-43/h4-11,16-18,37H,1,12-15,19H2,2-3H3,(H,40,44)
InChIKeyFFTHONCLRBPFGB-UHFFFAOYSA-N
MW638.09 g/mol
LogP6.69
Rot. Bonds9

About N-[2-chloro-5-[6-ethenyl-5-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[2-chloro-5-[6-ethenyl-5-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 146555685) has the molecular formula C32H31ClF3N7O2 and a molecular weight of 638.09 g/mol. Its IUPAC name is N-[2-chloro-5-[6-ethenyl-5-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-chloro-5-[6-ethenyl-5-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID146555685
Molecular FormulaC32H31ClF3N7O2
Molecular Weight638.09 g/mol
Exact Mass637.22
IUPAC NameN-[2-chloro-5-[6-ethenyl-5-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESC=Cc1nc(-c2cccnc2)nc(Oc2ccc(Cl)c(NC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c2)c1NC
InChIInChI=1S/C32H31ClF3N7O2/c1-4-26-28(37-2)31(41-29(39-26)21-6-5-11-38-18-21)45-23-9-10-25(33)27(17-23)40-30(44)20-7-8-22(24(16-20)32(34,35)36)19-43-14-12-42(3)13-15-43/h4-11,16-18,37H,1,12-15,19H2,2-3H3,(H,40,44)
InChIKeyFFTHONCLRBPFGB-UHFFFAOYSA-N
XLogP6.69
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.09
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-chloro-5-[6-ethenyl-5-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[6-ethenyl-5-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-chloro-5-[6-ethenyl-5-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 146555685) is N-[2-chloro-5-[6-ethenyl-5-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-chloro-5-[6-ethenyl-5-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-chloro-5-[6-ethenyl-5-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is C=Cc1nc(-c2cccnc2)nc(Oc2ccc(Cl)c(NC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c2)c1NC.
What is the InChIKey of N-[2-chloro-5-[6-ethenyl-5-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is FFTHONCLRBPFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF3N7O2/c1-4-26-28(37-2)31(41-29(39-26)21-6-5-11-38-18-21)45-23-9-10-25(33)27(17-23)40-30(44)20-7-8-22(24(16-20)32(34,35)36)19-43-14-12-42(3)13-15-43/h4-11,16-18,37H,1,12-15,19H2,2-3H3,(H,40,44).
What are the key properties of N-[2-chloro-5-[6-ethenyl-5-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[2-chloro-5-[6-ethenyl-5-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 638.09 g/mol, XLogP of 6.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[6-ethenyl-5-(methylamino)-2-pyridin-3-ylpyrimidin-4-yl]oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 146555685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).