(4,4-difluorocyclohexyl)-[3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone

C25H31F2N5O4 — CID 57495275

About (4,4-difluorocyclohexyl)-[3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone

(4,4-difluorocyclohexyl)-[3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone (PubChem CID 57495275) has the molecular formula C25H31F2N5O4 and a molecular weight of 503.55 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl)-[3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4,4-difluorocyclohexyl)-[3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone
• PubChem CID: 57495275
• Molecular Formula: C25H31F2N5O4
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.23
• IUPAC Name: (4,4-difluorocyclohexyl)-[3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone
• SMILES: COc1cc(N2CCc3ncnc(OC4CCN(C(=O)C5CCC(F)(F)CC5)C4)c3C2)cnc1OC
• InChI: InChI=1S/C25H31F2N5O4/c1-34-21-11-17(12-28-23(21)35-2)31-10-6-20-19(14-31)22(30-15-29-20)36-18-5-9-32(13-18)24(33)16-3-7-25(26,27)8-4-16/h11-12,15-16,18H,3-10,13-14H2,1-2H3
• InChIKey: VTUQYOAQSQCGPE-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 89.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl)-[3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone?

The IUPAC name of (4,4-difluorocyclohexyl)-[3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone (CID 57495275) is (4,4-difluorocyclohexyl)-[3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone.

What is the SMILES notation for (4,4-difluorocyclohexyl)-[3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone?

The canonical SMILES for (4,4-difluorocyclohexyl)-[3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone is COc1cc(N2CCc3ncnc(OC4CCN(C(=O)C5CCC(F)(F)CC5)C4)c3C2)cnc1OC.

What is the InChIKey of (4,4-difluorocyclohexyl)-[3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone?

The InChIKey is VTUQYOAQSQCGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O4/c1-34-21-11-17(12-28-23(21)35-2)31-10-6-20-19(14-31)22(30-15-29-20)36-18-5-9-32(13-18)24(33)16-3-7-25(26,27)8-4-16/h11-12,15-16,18H,3-10,13-14H2,1-2H3.

What are the key properties of (4,4-difluorocyclohexyl)-[3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone?

(4,4-difluorocyclohexyl)-[3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone has a molecular weight of 503.55 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4-difluorocyclohexyl)-[3-[[6-(5,6-dimethoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 57495275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).