[4-(2-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(3,3-difluorocyclobutyl)amino]-2-fluoro-3-pyridinyl]methanone

C21H21F3N6O — CID 123945905

About [4-(2-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(3,3-difluorocyclobutyl)amino]-2-fluoro-3-pyridinyl]methanone

[4-(2-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(3,3-difluorocyclobutyl)amino]-2-fluoro-3-pyridinyl]methanone (PubChem CID 123945905) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is [4-(2-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(3,3-difluorocyclobutyl)amino]-2-fluoro-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [4-(2-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(3,3-difluorocyclobutyl)amino]-2-fluoro-3-pyridinyl]methanone
• PubChem CID: 123945905
• Molecular Formula: C21H21F3N6O
• Molecular Weight: 430.43 g/mol
• Exact Mass: 430.17
• IUPAC Name: [4-(2-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(3,3-difluorocyclobutyl)amino]-2-fluoro-3-pyridinyl]methanone
• SMILES: O=C(c1ccc(NC2CC(F)(F)C2)nc1F)c1c[nH]c2ncnc(NCCC3CC3)c12
• InChI: InChI=1S/C21H21F3N6O/c22-18-13(3-4-15(30-18)29-12-7-21(23,24)8-12)17(31)14-9-26-20-16(14)19(27-10-28-20)25-6-5-11-1-2-11/h3-4,9-12H,1-2,5-8H2,(H,29,30)(H2,25,26,27,28)
• InChIKey: JILSJYJIKYNUQK-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.43
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-(2-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(3,3-difluorocyclobutyl)amino]-2-fluoro-3-pyridinyl]methanone (CID 123945905) is [4-(2-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(3,3-difluorocyclobutyl)amino]-2-fluoro-3-pyridinyl]methanone.

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

The canonical SMILES for [4-(2-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(3,3-difluorocyclobutyl)amino]-2-fluoro-3-pyridinyl]methanone is O=C(c1ccc(NC2CC(F)(F)C2)nc1F)c1c[nH]c2ncnc(NCCC3CC3)c12.

What is the InChIKey of [4-(2-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(3,3-difluorocyclobutyl)amino]-2-fluoro-3-pyridinyl]methanone?

The InChIKey is JILSJYJIKYNUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O/c22-18-13(3-4-15(30-18)29-12-7-21(23,24)8-12)17(31)14-9-26-20-16(14)19(27-10-28-20)25-6-5-11-1-2-11/h3-4,9-12H,1-2,5-8H2,(H,29,30)(H2,25,26,27,28).

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

[4-(2-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(3,3-difluorocyclobutyl)amino]-2-fluoro-3-pyridinyl]methanone has a molecular weight of 430.43 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-cyclopropylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[6-[(3,3-difluorocyclobutyl)amino]-2-fluoro-3-pyridinyl]methanone is sourced from PubChem (CID 123945905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).