1-[3-[[7-(4-cyclopropyl-5-methyl-3-pyridinyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

C25H27FN6O2 — CID 170704155

About 1-[3-[[7-(4-cyclopropyl-5-methyl-3-pyridinyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[7-(4-cyclopropyl-5-methyl-3-pyridinyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170704155) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 1-[3-[[7-(4-cyclopropyl-5-methyl-3-pyridinyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[7-(4-cyclopropyl-5-methyl-3-pyridinyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 170704155
• Molecular Formula: C25H27FN6O2
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.22
• IUPAC Name: 1-[3-[[7-(4-cyclopropyl-5-methyl-3-pyridinyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OC)nc3c(F)c(-c4cncc(C)c4C4CC4)ncc23)C1
• InChI: InChI=1S/C25H27FN6O2/c1-5-19(33)32-9-8-16(13-32)31(3)24-18-12-28-22(21(26)23(18)29-25(30-24)34-4)17-11-27-10-14(2)20(17)15-6-7-15/h5,10-12,15-16H,1,6-9,13H2,2-4H3
• InChIKey: WAEJXDFMSCEYPU-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 84.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[7-(4-cyclopropyl-5-methyl-3-pyridinyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[7-(4-cyclopropyl-5-methyl-3-pyridinyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 170704155) is 1-[3-[[7-(4-cyclopropyl-5-methyl-3-pyridinyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[7-(4-cyclopropyl-5-methyl-3-pyridinyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[7-(4-cyclopropyl-5-methyl-3-pyridinyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N(C)c2nc(OC)nc3c(F)c(-c4cncc(C)c4C4CC4)ncc23)C1.

What is the InChIKey of 1-[3-[[7-(4-cyclopropyl-5-methyl-3-pyridinyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is WAEJXDFMSCEYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-5-19(33)32-9-8-16(13-32)31(3)24-18-12-28-22(21(26)23(18)29-25(30-24)34-4)17-11-27-10-14(2)20(17)15-6-7-15/h5,10-12,15-16H,1,6-9,13H2,2-4H3.

What are the key properties of 1-[3-[[7-(4-cyclopropyl-5-methyl-3-pyridinyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[[7-(4-cyclopropyl-5-methyl-3-pyridinyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 462.53 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[7-(4-cyclopropyl-5-methyl-3-pyridinyl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170704155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).