N-(furan-2-ylmethyl)-1-[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine

C27H35N5O — CID 45360437

About N-(furan-2-ylmethyl)-1-[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine

N-(furan-2-ylmethyl)-1-[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine (PubChem CID 45360437) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-1-[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine.

Molecular Properties

• Compound Name: N-(furan-2-ylmethyl)-1-[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
• PubChem CID: 45360437
• Molecular Formula: C27H35N5O
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.28
• IUPAC Name: N-(furan-2-ylmethyl)-1-[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
• SMILES: CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNCc2ccco2)nc(-c2ccncc2)n1
• InChI: InChI=1S/C27H35N5O/c1-3-19(4-2)25-15-26(31-27(30-25)20-7-10-28-11-8-20)24-18-32-12-9-21(24)14-22(32)16-29-17-23-6-5-13-33-23/h5-8,10-11,13,15,19,21-22,24,29H,3-4,9,12,14,16-18H2,1-2H3/t21-,22+,24-/m0/s1
• InChIKey: MAGGUFQJITXTJX-ZDXQCDESSA-N
• XLogP: 5.00
• TPSA: 67.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(furan-2-ylmethyl)-1-[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine (CID 45360437) is N-(furan-2-ylmethyl)-1-[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine.

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

The canonical SMILES for N-(furan-2-ylmethyl)-1-[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine is CCC(CC)c1cc([C@H]2CN3CC[C@H]2C[C@@H]3CNCc2ccco2)nc(-c2ccncc2)n1.

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

The InChIKey is MAGGUFQJITXTJX-ZDXQCDESSA-N. The full InChI is InChI=1S/C27H35N5O/c1-3-19(4-2)25-15-26(31-27(30-25)20-7-10-28-11-8-20)24-18-32-12-9-21(24)14-22(32)16-29-17-23-6-5-13-33-23/h5-8,10-11,13,15,19,21-22,24,29H,3-4,9,12,14,16-18H2,1-2H3/t21-,22+,24-/m0/s1.

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

N-(furan-2-ylmethyl)-1-[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine has a molecular weight of 445.61 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(furan-2-ylmethyl)-1-[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine is sourced from PubChem (CID 45360437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).