N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide

C27H33N5OS — CID 40776963

About N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide

N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 40776963) has the molecular formula C27H33N5OS and a molecular weight of 475.66 g/mol. Its IUPAC name is N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide
• PubChem CID: 40776963
• Molecular Formula: C27H33N5OS
• Molecular Weight: 475.66 g/mol
• Exact Mass: 475.24
• IUPAC Name: N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide
• SMILES: CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2cccs2)nc(-c2ccncc2)n1
• InChI: InChI=1S/C27H33N5OS/c1-3-18(4-2)23-15-24(31-26(30-23)19-7-10-28-11-8-19)22-17-32-12-9-20(22)14-21(32)16-29-27(33)25-6-5-13-34-25/h5-8,10-11,13,15,18,20-22H,3-4,9,12,14,16-17H2,1-2H3,(H,29,33)/t20-,21+,22-/m0/s1
• InChIKey: BPAGIMJLSCAPKH-BDTNDASRSA-N
• XLogP: 5.11
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.66
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide?

The IUPAC name of N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide (CID 40776963) is N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide is CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2cccs2)nc(-c2ccncc2)n1.

What is the InChIKey of N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide?

The InChIKey is BPAGIMJLSCAPKH-BDTNDASRSA-N. The full InChI is InChI=1S/C27H33N5OS/c1-3-18(4-2)23-15-24(31-26(30-23)19-7-10-28-11-8-19)22-17-32-12-9-20(22)14-21(32)16-29-27(33)25-6-5-13-34-25/h5-8,10-11,13,15,18,20-22H,3-4,9,12,14,16-17H2,1-2H3,(H,29,33)/t20-,21+,22-/m0/s1.

What are the key properties of N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide?

N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 475.66 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 40776963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).