[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-methoxypropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C25H25FN6O2 — CID 58485720

About [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-methoxypropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-methoxypropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 58485720) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-methoxypropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

• Compound Name: [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-methoxypropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• PubChem CID: 58485720
• Molecular Formula: C25H25FN6O2
• Molecular Weight: 460.51 g/mol
• Exact Mass: 460.20
• IUPAC Name: [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-methoxypropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
• SMILES: COC[C@@H](C)Nc1ncnc2[nH]cc(C(=O)c3ccc(Cc4ccc(C5CC5)nc4)nc3F)c12
• InChI: InChI=1S/C25H25FN6O2/c1-14(12-34-2)31-25-21-19(11-28-24(21)29-13-30-25)22(33)18-7-6-17(32-23(18)26)9-15-3-8-20(27-10-15)16-4-5-16/h3,6-8,10-11,13-14,16H,4-5,9,12H2,1-2H3,(H2,28,29,30,31)/t14-/m1/s1
• InChIKey: RNWVJAIOGJBRBJ-CQSZACIVSA-N
• XLogP: 4.03
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.51
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-methoxypropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The IUPAC name of [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-methoxypropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 58485720) is [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-methoxypropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

What is the SMILES notation for [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-methoxypropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The canonical SMILES for [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-methoxypropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is COC[C@@H](C)Nc1ncnc2[nH]cc(C(=O)c3ccc(Cc4ccc(C5CC5)nc4)nc3F)c12.

What is the InChIKey of [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-methoxypropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

The InChIKey is RNWVJAIOGJBRBJ-CQSZACIVSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-14(12-34-2)31-25-21-19(11-28-24(21)29-13-30-25)22(33)18-7-6-17(32-23(18)26)9-15-3-8-20(27-10-15)16-4-5-16/h3,6-8,10-11,13-14,16H,4-5,9,12H2,1-2H3,(H2,28,29,30,31)/t14-/m1/s1.

What are the key properties of [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-methoxypropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?

[6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-methoxypropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 460.51 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(6-cyclopropyl-3-pyridinyl)methyl]-2-fluoro-3-pyridinyl]-[4-[[(2R)-1-methoxypropan-2-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 58485720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).