N-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-N'-(3-propan-2-yl-1,2-oxazol-5-yl)methanediamine

C22H24FN7O — CID 166812638

About N-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-N'-(3-propan-2-yl-1,2-oxazol-5-yl)methanediamine

N-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-N'-(3-propan-2-yl-1,2-oxazol-5-yl)methanediamine (PubChem CID 166812638) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-N'-(3-propan-2-yl-1,2-oxazol-5-yl)methanediamine.

Molecular Properties

• Compound Name: N-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-N'-(3-propan-2-yl-1,2-oxazol-5-yl)methanediamine
• PubChem CID: 166812638
• Molecular Formula: C22H24FN7O
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.20
• IUPAC Name: N-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-N'-(3-propan-2-yl-1,2-oxazol-5-yl)methanediamine
• SMILES: CC(C)c1cc(NCNc2ccc(-c3cn(C4CC4)c4ncnc(N)c34)cc2F)on1
• InChI: InChI=1S/C22H24FN7O/c1-12(2)18-8-19(31-29-18)26-10-25-17-6-3-13(7-16(17)23)15-9-30(14-4-5-14)22-20(15)21(24)27-11-28-22/h3,6-9,11-12,14,25-26H,4-5,10H2,1-2H3,(H2,24,27,28)
• InChIKey: WBIHHWBITGCCSG-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 106.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-N'-(3-propan-2-yl-1,2-oxazol-5-yl)methanediamine?

The IUPAC name of N-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-N'-(3-propan-2-yl-1,2-oxazol-5-yl)methanediamine (CID 166812638) is N-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-N'-(3-propan-2-yl-1,2-oxazol-5-yl)methanediamine.

What is the SMILES notation for N-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-N'-(3-propan-2-yl-1,2-oxazol-5-yl)methanediamine?

The canonical SMILES for N-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-N'-(3-propan-2-yl-1,2-oxazol-5-yl)methanediamine is CC(C)c1cc(NCNc2ccc(-c3cn(C4CC4)c4ncnc(N)c34)cc2F)on1.

What is the InChIKey of N-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-N'-(3-propan-2-yl-1,2-oxazol-5-yl)methanediamine?

The InChIKey is WBIHHWBITGCCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O/c1-12(2)18-8-19(31-29-18)26-10-25-17-6-3-13(7-16(17)23)15-9-30(14-4-5-14)22-20(15)21(24)27-11-28-22/h3,6-9,11-12,14,25-26H,4-5,10H2,1-2H3,(H2,24,27,28).

What are the key properties of N-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-N'-(3-propan-2-yl-1,2-oxazol-5-yl)methanediamine?

N-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-N'-(3-propan-2-yl-1,2-oxazol-5-yl)methanediamine has a molecular weight of 421.48 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-7-cyclopropylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-N'-(3-propan-2-yl-1,2-oxazol-5-yl)methanediamine is sourced from PubChem (CID 166812638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).