propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate

C22H24FN9O2 — CID 155549235

About propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate

propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate (PubChem CID 155549235) has the molecular formula C22H24FN9O2 and a molecular weight of 465.49 g/mol. Its IUPAC name is propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
• PubChem CID: 155549235
• Molecular Formula: C22H24FN9O2
• Molecular Weight: 465.49 g/mol
• Exact Mass: 465.20
• IUPAC Name: propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
• SMILES: CCN(C(=O)OC(C)C)c1c(N)nc(-c2nn(Cc3cccnc3F)c3ncccc23)nc1N
• InChI: InChI=1S/C22H24FN9O2/c1-4-31(22(33)34-12(2)3)16-18(24)28-20(29-19(16)25)15-14-8-6-10-27-21(14)32(30-15)11-13-7-5-9-26-17(13)23/h5-10,12H,4,11H2,1-3H3,(H4,24,25,28,29)
• InChIKey: NNQWERWIFGAZNC-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 150.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.49
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate?

The IUPAC name of propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate (CID 155549235) is propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate.

What is the SMILES notation for propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate?

The canonical SMILES for propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate is CCN(C(=O)OC(C)C)c1c(N)nc(-c2nn(Cc3cccnc3F)c3ncccc23)nc1N.

What is the InChIKey of propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate?

The InChIKey is NNQWERWIFGAZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN9O2/c1-4-31(22(33)34-12(2)3)16-18(24)28-20(29-19(16)25)15-14-8-6-10-27-21(14)32(30-15)11-13-7-5-9-26-17(13)23/h5-10,12H,4,11H2,1-3H3,(H4,24,25,28,29).

What are the key properties of propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate?

propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate has a molecular weight of 465.49 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate is sourced from PubChem (CID 155549235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).