1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidin-3-ol;1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]pyrrolidin-3-ol

C42H44F2N14O2 — CID 161327868

About 1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidin-3-ol;1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]pyrrolidin-3-ol

1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidin-3-ol;1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]pyrrolidin-3-ol (PubChem CID 161327868) has the molecular formula C42H44F2N14O2 and a molecular weight of 814.91 g/mol. Its IUPAC name is 1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidin-3-ol;1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidin-3-ol;1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]pyrrolidin-3-ol
• PubChem CID: 161327868
• Molecular Formula: C42H44F2N14O2
• Molecular Weight: 814.91 g/mol
• Exact Mass: 814.37
• IUPAC Name: 1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidin-3-ol;1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]pyrrolidin-3-ol
• SMILES: CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)cc(N2CCC(O)C2)n1.CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(N2CCC(O)C2)cc(F)n1
• InChI: InChI=1S/2C21H22FN7O/c1-13-16-11-25-21(20-23-5-2-6-24-20)26-17(16)4-8-29(13)19-10-14(9-18(22)27-19)28-7-3-15(30)12-28;1-13-16-11-25-21(20-23-5-2-6-24-20)26-17(16)4-8-29(13)19-10-14(22)9-18(27-19)28-7-3-15(30)12-28/h2*2,5-6,9-11,13,15,30H,3-4,7-8,12H2,1H3
• InChIKey: VKZZTBHBIYKARW-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 182.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.91
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidin-3-ol;1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]pyrrolidin-3-ol?

The IUPAC name of 1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidin-3-ol;1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]pyrrolidin-3-ol (CID 161327868) is 1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidin-3-ol;1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]pyrrolidin-3-ol.

What is the SMILES notation for 1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidin-3-ol;1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]pyrrolidin-3-ol?

The canonical SMILES for 1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidin-3-ol;1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]pyrrolidin-3-ol is CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)cc(N2CCC(O)C2)n1.CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(N2CCC(O)C2)cc(F)n1.

What is the InChIKey of 1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidin-3-ol;1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]pyrrolidin-3-ol?

The InChIKey is VKZZTBHBIYKARW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H22FN7O/c1-13-16-11-25-21(20-23-5-2-6-24-20)26-17(16)4-8-29(13)19-10-14(9-18(22)27-19)28-7-3-15(30)12-28;1-13-16-11-25-21(20-23-5-2-6-24-20)26-17(16)4-8-29(13)19-10-14(22)9-18(27-19)28-7-3-15(30)12-28/h2*2,5-6,9-11,13,15,30H,3-4,7-8,12H2,1H3.

What are the key properties of 1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidin-3-ol;1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]pyrrolidin-3-ol?

1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidin-3-ol;1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]pyrrolidin-3-ol has a molecular weight of 814.91 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]pyrrolidin-3-ol;1-[4-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 161327868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).