4-[[(3R,5S)-4-[(pyridin-4-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

C31H34F3N7O — CID 143949206

About 4-[[(3R,5S)-4-[(pyridin-4-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile

4-[[(3R,5S)-4-[(pyridin-4-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 143949206) has the molecular formula C31H34F3N7O and a molecular weight of 577.66 g/mol. Its IUPAC name is 4-[[(3R,5S)-4-[(pyridin-4-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[[(3R,5S)-4-[(pyridin-4-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
• PubChem CID: 143949206
• Molecular Formula: C31H34F3N7O
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.28
• IUPAC Name: 4-[[(3R,5S)-4-[(pyridin-4-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
• SMILES: N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(CNCc1ccncc1)[C@@H](C3)C2
• InChI: InChI=1S/C31H34F3N7O/c32-31(33,34)42-27-4-2-1-3-22(27)16-38-29-39-17-25(14-35)28(41-29)40-19-30-11-21-9-23(12-30)26(24(10-21)13-30)18-37-15-20-5-7-36-8-6-20/h1-8,17,21,23-24,26,37H,9-13,15-16,18-19H2,(H2,38,39,40,41)/t21?,23-,24+,26?,30?
• InChIKey: JSXCUVCIWJIZRS-CYFDMBGOSA-N
• XLogP: 5.90
• TPSA: 107.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5S)-4-[(pyridin-4-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[[(3R,5S)-4-[(pyridin-4-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile (CID 143949206) is 4-[[(3R,5S)-4-[(pyridin-4-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[[(3R,5S)-4-[(pyridin-4-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[[(3R,5S)-4-[(pyridin-4-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(CNCc1ccncc1)[C@@H](C3)C2.

What is the InChIKey of 4-[[(3R,5S)-4-[(pyridin-4-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?

The InChIKey is JSXCUVCIWJIZRS-CYFDMBGOSA-N. The full InChI is InChI=1S/C31H34F3N7O/c32-31(33,34)42-27-4-2-1-3-22(27)16-38-29-39-17-25(14-35)28(41-29)40-19-30-11-21-9-23(12-30)26(24(10-21)13-30)18-37-15-20-5-7-36-8-6-20/h1-8,17,21,23-24,26,37H,9-13,15-16,18-19H2,(H2,38,39,40,41)/t21?,23-,24+,26?,30?.

What are the key properties of 4-[[(3R,5S)-4-[(pyridin-4-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile?

4-[[(3R,5S)-4-[(pyridin-4-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 577.66 g/mol, XLogP of 5.90, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R,5S)-4-[(pyridin-4-ylmethylamino)methyl]-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 143949206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).