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

C31H30ClF3N8O2 — CID 146581451

IUPAC2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILES[H]/N=C/c1c(NC)nc(-c2ccncc2)nc1Oc1ccc(Cl)c(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C31H30ClF3N8O2/c1-37-28-24(17-36)30(41-27(40-28)19-7-9-38-10-8-19)45-22-5-6-26(32)23(16-22)29(44)39-21-4-3-20(25(15-21)31(33,34)35)18-43-13-11-42(2)12-14-43/h3-10,15-17,36H,11-14,18H2,1-2H3,(H,39,44)(H,37,40,41)/b36-17+
InChIKeyNSOJQFZNKPEHQX-KULFSUQXSA-N
MW639.08 g/mol
LogP6.04
Rot. Bonds9

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

2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146581451) has the molecular formula C31H30ClF3N8O2 and a molecular weight of 639.08 g/mol. Its IUPAC name is 2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
PubChem CID146581451
Molecular FormulaC31H30ClF3N8O2
Molecular Weight639.08 g/mol
Exact Mass638.21
IUPAC Name2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
SMILES[H]/N=C/c1c(NC)nc(-c2ccncc2)nc1Oc1ccc(Cl)c(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)c1
InChIInChI=1S/C31H30ClF3N8O2/c1-37-28-24(17-36)30(41-27(40-28)19-7-9-38-10-8-19)45-22-5-6-26(32)23(16-22)29(44)39-21-4-3-20(25(15-21)31(33,34)35)18-43-13-11-42(2)12-14-43/h3-10,15-17,36H,11-14,18H2,1-2H3,(H,39,44)(H,37,40,41)/b36-17+
InChIKeyNSOJQFZNKPEHQX-KULFSUQXSA-N
XLogP6.04
TPSA119.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.08
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 146581451) is 2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is [H]/N=C/c1c(NC)nc(-c2ccncc2)nc1Oc1ccc(Cl)c(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)c1.
What is the InChIKey of 2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is NSOJQFZNKPEHQX-KULFSUQXSA-N. The full InChI is InChI=1S/C31H30ClF3N8O2/c1-37-28-24(17-36)30(41-27(40-28)19-7-9-38-10-8-19)45-22-5-6-26(32)23(16-22)29(44)39-21-4-3-20(25(15-21)31(33,34)35)18-43-13-11-42(2)12-14-43/h3-10,15-17,36H,11-14,18H2,1-2H3,(H,39,44)(H,37,40,41)/b36-17+.
What are the key properties of 2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?
2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 639.08 g/mol, XLogP of 6.04, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-methanimidoyl-6-(methylamino)-2-pyridin-4-ylpyrimidin-4-yl]oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146581451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).