3-[(2-cyanophenyl)methyl]-2-(3-methylpiperidin-1-yl)-N-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidine-6-carboxamide

C25H29N5O2S — CID 123900067

IUPAC3-[(2-cyanophenyl)methyl]-2-(3-methylpiperidin-1-yl)-N-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidine-6-carboxamide
SMILESCC(C)CNC(=O)c1cc2nc(N3CCCC(C)C3)n(Cc3ccccc3C#N)c(=O)c2s1
InChIInChI=1S/C25H29N5O2S/c1-16(2)13-27-23(31)21-11-20-22(33-21)24(32)30(15-19-9-5-4-8-18(19)12-26)25(28-20)29-10-6-7-17(3)14-29/h4-5,8-9,11,16-17H,6-7,10,13-15H2,1-3H3,(H,27,31)
InChIKeyAESHKUCWNMVPOK-UHFFFAOYSA-N
MW463.61 g/mol
LogP4.00
Rot. Bonds6

About 3-[(2-cyanophenyl)methyl]-2-(3-methylpiperidin-1-yl)-N-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidine-6-carboxamide

3-[(2-cyanophenyl)methyl]-2-(3-methylpiperidin-1-yl)-N-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidine-6-carboxamide (PubChem CID 123900067) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is 3-[(2-cyanophenyl)methyl]-2-(3-methylpiperidin-1-yl)-N-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-[(2-cyanophenyl)methyl]-2-(3-methylpiperidin-1-yl)-N-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidine-6-carboxamide
PubChem CID123900067
Molecular FormulaC25H29N5O2S
Molecular Weight463.61 g/mol
Exact Mass463.20
IUPAC Name3-[(2-cyanophenyl)methyl]-2-(3-methylpiperidin-1-yl)-N-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidine-6-carboxamide
SMILESCC(C)CNC(=O)c1cc2nc(N3CCCC(C)C3)n(Cc3ccccc3C#N)c(=O)c2s1
InChIInChI=1S/C25H29N5O2S/c1-16(2)13-27-23(31)21-11-20-22(33-21)24(32)30(15-19-9-5-4-8-18(19)12-26)25(28-20)29-10-6-7-17(3)14-29/h4-5,8-9,11,16-17H,6-7,10,13-15H2,1-3H3,(H,27,31)
InChIKeyAESHKUCWNMVPOK-UHFFFAOYSA-N
XLogP4.00
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(2-cyanophenyl)methyl]-2-(3-methylpiperidin-1-yl)-N-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyanophenyl)methyl]-2-(3-methylpiperidin-1-yl)-N-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-[(2-cyanophenyl)methyl]-2-(3-methylpiperidin-1-yl)-N-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidine-6-carboxamide (CID 123900067) is 3-[(2-cyanophenyl)methyl]-2-(3-methylpiperidin-1-yl)-N-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-[(2-cyanophenyl)methyl]-2-(3-methylpiperidin-1-yl)-N-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-[(2-cyanophenyl)methyl]-2-(3-methylpiperidin-1-yl)-N-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidine-6-carboxamide is CC(C)CNC(=O)c1cc2nc(N3CCCC(C)C3)n(Cc3ccccc3C#N)c(=O)c2s1.
What is the InChIKey of 3-[(2-cyanophenyl)methyl]-2-(3-methylpiperidin-1-yl)-N-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidine-6-carboxamide?
The InChIKey is AESHKUCWNMVPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-16(2)13-27-23(31)21-11-20-22(33-21)24(32)30(15-19-9-5-4-8-18(19)12-26)25(28-20)29-10-6-7-17(3)14-29/h4-5,8-9,11,16-17H,6-7,10,13-15H2,1-3H3,(H,27,31).
What are the key properties of 3-[(2-cyanophenyl)methyl]-2-(3-methylpiperidin-1-yl)-N-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidine-6-carboxamide?
3-[(2-cyanophenyl)methyl]-2-(3-methylpiperidin-1-yl)-N-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 463.61 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyanophenyl)methyl]-2-(3-methylpiperidin-1-yl)-N-(2-methylpropyl)-4-oxothieno[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 123900067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).