N-[(4-chlorophenyl)methyl]-3,4-dimethyl-7-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-b]pyridine-6-carboxamide

C26H27ClN6O2S — CID 22574384

IUPACN-[(4-chlorophenyl)methyl]-3,4-dimethyl-7-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-b]pyridine-6-carboxamide
SMILESCc1c(CN2CCN(c3ncccn3)CC2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12
InChIInChI=1S/C26H27ClN6O2S/c1-17-21(16-32-10-12-33(13-11-32)26-28-8-3-9-29-26)36-24-22(17)31(2)15-20(23(24)34)25(35)30-14-18-4-6-19(27)7-5-18/h3-9,15H,10-14,16H2,1-2H3,(H,30,35)
InChIKeyCFMLXXOXYNEBDX-UHFFFAOYSA-N
MW523.06 g/mol
LogP3.60
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-3,4-dimethyl-7-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-b]pyridine-6-carboxamide

N-[(4-chlorophenyl)methyl]-3,4-dimethyl-7-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-b]pyridine-6-carboxamide (PubChem CID 22574384) has the molecular formula C26H27ClN6O2S and a molecular weight of 523.06 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3,4-dimethyl-7-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3,4-dimethyl-7-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-b]pyridine-6-carboxamide
PubChem CID22574384
Molecular FormulaC26H27ClN6O2S
Molecular Weight523.06 g/mol
Exact Mass522.16
IUPAC NameN-[(4-chlorophenyl)methyl]-3,4-dimethyl-7-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-b]pyridine-6-carboxamide
SMILESCc1c(CN2CCN(c3ncccn3)CC2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12
InChIInChI=1S/C26H27ClN6O2S/c1-17-21(16-32-10-12-33(13-11-32)26-28-8-3-9-29-26)36-24-22(17)31(2)15-20(23(24)34)25(35)30-14-18-4-6-19(27)7-5-18/h3-9,15H,10-14,16H2,1-2H3,(H,30,35)
InChIKeyCFMLXXOXYNEBDX-UHFFFAOYSA-N
XLogP3.60
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.06
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3,4-dimethyl-7-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-b]pyridine-6-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3,4-dimethyl-7-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-b]pyridine-6-carboxamide (CID 22574384) is N-[(4-chlorophenyl)methyl]-3,4-dimethyl-7-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3,4-dimethyl-7-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3,4-dimethyl-7-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-b]pyridine-6-carboxamide is Cc1c(CN2CCN(c3ncccn3)CC2)sc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c12.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3,4-dimethyl-7-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-b]pyridine-6-carboxamide?
The InChIKey is CFMLXXOXYNEBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2S/c1-17-21(16-32-10-12-33(13-11-32)26-28-8-3-9-29-26)36-24-22(17)31(2)15-20(23(24)34)25(35)30-14-18-4-6-19(27)7-5-18/h3-9,15H,10-14,16H2,1-2H3,(H,30,35).
What are the key properties of N-[(4-chlorophenyl)methyl]-3,4-dimethyl-7-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-b]pyridine-6-carboxamide?
N-[(4-chlorophenyl)methyl]-3,4-dimethyl-7-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-b]pyridine-6-carboxamide has a molecular weight of 523.06 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3,4-dimethyl-7-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thieno[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 22574384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).