4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(1H-pyrrolo[3,2-b]pyridin-5-ylmethyl)pyrimidine-2,4-diamine

C18H17FN8 — CID 123994546

About 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(1H-pyrrolo[3,2-b]pyridin-5-ylmethyl)pyrimidine-2,4-diamine

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(1H-pyrrolo[3,2-b]pyridin-5-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 123994546) has the molecular formula C18H17FN8 and a molecular weight of 364.39 g/mol. Its IUPAC name is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(1H-pyrrolo[3,2-b]pyridin-5-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(1H-pyrrolo[3,2-b]pyridin-5-ylmethyl)pyrimidine-2,4-diamine
• PubChem CID: 123994546
• Molecular Formula: C18H17FN8
• Molecular Weight: 364.39 g/mol
• Exact Mass: 364.16
• IUPAC Name: 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(1H-pyrrolo[3,2-b]pyridin-5-ylmethyl)pyrimidine-2,4-diamine
• SMILES: Fc1cnc(NCc2ccc3[nH]ccc3n2)nc1Nc1cc(C2CC2)[nH]n1
• InChI: InChI=1S/C18H17FN8/c19-12-9-22-18(21-8-11-3-4-13-14(23-11)5-6-20-13)25-17(12)24-16-7-15(26-27-16)10-1-2-10/h3-7,9-10,20H,1-2,8H2,(H3,21,22,24,25,26,27)
• InChIKey: RJCXKGKHEQNOPJ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 107.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.39
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(1H-pyrrolo[3,2-b]pyridin-5-ylmethyl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(1H-pyrrolo[3,2-b]pyridin-5-ylmethyl)pyrimidine-2,4-diamine (CID 123994546) is 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(1H-pyrrolo[3,2-b]pyridin-5-ylmethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(1H-pyrrolo[3,2-b]pyridin-5-ylmethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(1H-pyrrolo[3,2-b]pyridin-5-ylmethyl)pyrimidine-2,4-diamine is Fc1cnc(NCc2ccc3[nH]ccc3n2)nc1Nc1cc(C2CC2)[nH]n1.

What is the InChIKey of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(1H-pyrrolo[3,2-b]pyridin-5-ylmethyl)pyrimidine-2,4-diamine?

The InChIKey is RJCXKGKHEQNOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN8/c19-12-9-22-18(21-8-11-3-4-13-14(23-11)5-6-20-13)25-17(12)24-16-7-15(26-27-16)10-1-2-10/h3-7,9-10,20H,1-2,8H2,(H3,21,22,24,25,26,27).

What are the key properties of 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(1H-pyrrolo[3,2-b]pyridin-5-ylmethyl)pyrimidine-2,4-diamine?

4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(1H-pyrrolo[3,2-b]pyridin-5-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 364.39 g/mol, XLogP of 3.45, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(1H-pyrrolo[3,2-b]pyridin-5-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 123994546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).