2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide

C31H26ClF3N6O2S — CID 146556166

IUPAC2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5ccncc5)nc5ccsc45)ccc3Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H26ClF3N6O2S/c1-40-11-13-41(14-12-40)18-20-2-3-21(16-24(20)31(33,34)35)37-29(42)23-17-22(4-5-25(23)32)43-30-27-26(8-15-44-27)38-28(39-30)19-6-9-36-10-7-19/h2-10,15-17H,11-14,18H2,1H3,(H,37,42)
InChIKeyIHVXPONKPPLSRH-UHFFFAOYSA-N
MW639.10 g/mol
LogP7.22
Rot. Bonds7

About 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide

2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 146556166) has the molecular formula C31H26ClF3N6O2S and a molecular weight of 639.10 g/mol. Its IUPAC name is 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
PubChem CID146556166
Molecular FormulaC31H26ClF3N6O2S
Molecular Weight639.10 g/mol
Exact Mass638.15
IUPAC Name2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5ccncc5)nc5ccsc45)ccc3Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H26ClF3N6O2S/c1-40-11-13-41(14-12-40)18-20-2-3-21(16-24(20)31(33,34)35)37-29(42)23-17-22(4-5-25(23)32)43-30-27-26(8-15-44-27)38-28(39-30)19-6-9-36-10-7-19/h2-10,15-17H,11-14,18H2,1H3,(H,37,42)
InChIKeyIHVXPONKPPLSRH-UHFFFAOYSA-N
XLogP7.22
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.10
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
The IUPAC name of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide (CID 146556166) is 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide.
What is the SMILES notation for 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
The canonical SMILES for 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide is CN1CCN(Cc2ccc(NC(=O)c3cc(Oc4nc(-c5ccncc5)nc5ccsc45)ccc3Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
The InChIKey is IHVXPONKPPLSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF3N6O2S/c1-40-11-13-41(14-12-40)18-20-2-3-21(16-24(20)31(33,34)35)37-29(42)23-17-22(4-5-25(23)32)43-30-27-26(8-15-44-27)38-28(39-30)19-6-9-36-10-7-19/h2-10,15-17H,11-14,18H2,1H3,(H,37,42).
What are the key properties of 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide has a molecular weight of 639.10 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 146556166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).