6-[(2-aminopyrimidin-5-yl)methyl]-N-[3-(1,1-difluoroethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

C21H21F2N5OS — CID 165142840

About 6-[(2-aminopyrimidin-5-yl)methyl]-N-[3-(1,1-difluoroethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide

6-[(2-aminopyrimidin-5-yl)methyl]-N-[3-(1,1-difluoroethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (PubChem CID 165142840) has the molecular formula C21H21F2N5OS and a molecular weight of 429.50 g/mol. Its IUPAC name is 6-[(2-aminopyrimidin-5-yl)methyl]-N-[3-(1,1-difluoroethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(2-aminopyrimidin-5-yl)methyl]-N-[3-(1,1-difluoroethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• PubChem CID: 165142840
• Molecular Formula: C21H21F2N5OS
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.14
• IUPAC Name: 6-[(2-aminopyrimidin-5-yl)methyl]-N-[3-(1,1-difluoroethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
• SMILES: CC(F)(F)c1cccc(NC(=O)c2csc3c2CCN(Cc2cnc(N)nc2)C3)c1
• InChI: InChI=1S/C21H21F2N5OS/c1-21(22,23)14-3-2-4-15(7-14)27-19(29)17-12-30-18-11-28(6-5-16(17)18)10-13-8-25-20(24)26-9-13/h2-4,7-9,12H,5-6,10-11H2,1H3,(H,27,29)(H2,24,25,26)
• InChIKey: JBOLGPAVVVHLGL-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 84.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.50
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminopyrimidin-5-yl)methyl]-N-[3-(1,1-difluoroethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The IUPAC name of 6-[(2-aminopyrimidin-5-yl)methyl]-N-[3-(1,1-difluoroethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide (CID 165142840) is 6-[(2-aminopyrimidin-5-yl)methyl]-N-[3-(1,1-difluoroethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide.

What is the SMILES notation for 6-[(2-aminopyrimidin-5-yl)methyl]-N-[3-(1,1-difluoroethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The canonical SMILES for 6-[(2-aminopyrimidin-5-yl)methyl]-N-[3-(1,1-difluoroethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is CC(F)(F)c1cccc(NC(=O)c2csc3c2CCN(Cc2cnc(N)nc2)C3)c1.

What is the InChIKey of 6-[(2-aminopyrimidin-5-yl)methyl]-N-[3-(1,1-difluoroethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

The InChIKey is JBOLGPAVVVHLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5OS/c1-21(22,23)14-3-2-4-15(7-14)27-19(29)17-12-30-18-11-28(6-5-16(17)18)10-13-8-25-20(24)26-9-13/h2-4,7-9,12H,5-6,10-11H2,1H3,(H,27,29)(H2,24,25,26).

What are the key properties of 6-[(2-aminopyrimidin-5-yl)methyl]-N-[3-(1,1-difluoroethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide?

6-[(2-aminopyrimidin-5-yl)methyl]-N-[3-(1,1-difluoroethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-aminopyrimidin-5-yl)methyl]-N-[3-(1,1-difluoroethyl)phenyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 165142840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).