5-[4-[4-cyclopentyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one

C27H37F3N8O — CID 67954406

About 5-[4-[4-cyclopentyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one

5-[4-[4-cyclopentyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one (PubChem CID 67954406) has the molecular formula C27H37F3N8O and a molecular weight of 546.64 g/mol. Its IUPAC name is 5-[4-[4-cyclopentyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 5-[4-[4-cyclopentyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 67954406
• Molecular Formula: C27H37F3N8O
• Molecular Weight: 546.64 g/mol
• Exact Mass: 546.30
• IUPAC Name: 5-[4-[4-cyclopentyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one
• SMILES: O=C1Nc2ncnc(N3CCC(c4nc(C5CCCC5)cn4CCN4CCCC4)CC3)c2CN1CC(F)(F)F
• InChI: InChI=1S/C27H37F3N8O/c28-27(29,30)17-38-15-21-23(34-26(38)39)31-18-32-25(21)36-11-7-20(8-12-36)24-33-22(19-5-1-2-6-19)16-37(24)14-13-35-9-3-4-10-35/h16,18-20H,1-15,17H2,(H,31,32,34,39)
• InChIKey: LVOQQIMRIUHIRS-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 82.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.64
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-cyclopentyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 5-[4-[4-cyclopentyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one (CID 67954406) is 5-[4-[4-cyclopentyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 5-[4-[4-cyclopentyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 5-[4-[4-cyclopentyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one is O=C1Nc2ncnc(N3CCC(c4nc(C5CCCC5)cn4CCN4CCCC4)CC3)c2CN1CC(F)(F)F.

What is the InChIKey of 5-[4-[4-cyclopentyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is LVOQQIMRIUHIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F3N8O/c28-27(29,30)17-38-15-21-23(34-26(38)39)31-18-32-25(21)36-11-7-20(8-12-36)24-33-22(19-5-1-2-6-19)16-37(24)14-13-35-9-3-4-10-35/h16,18-20H,1-15,17H2,(H,31,32,34,39).

What are the key properties of 5-[4-[4-cyclopentyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one?

5-[4-[4-cyclopentyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 546.64 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-cyclopentyl-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-3-(2,2,2-trifluoroethyl)-1,4-dihydropyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 67954406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).