3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(1-methylpyrrolidin-3-yl)oxybenzene-1,3-diamine

C23H24ClN7O2 — CID 174839968

About 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(1-methylpyrrolidin-3-yl)oxybenzene-1,3-diamine

3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(1-methylpyrrolidin-3-yl)oxybenzene-1,3-diamine (PubChem CID 174839968) has the molecular formula C23H24ClN7O2 and a molecular weight of 465.95 g/mol. Its IUPAC name is 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(1-methylpyrrolidin-3-yl)oxybenzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(1-methylpyrrolidin-3-yl)oxybenzene-1,3-diamine
• PubChem CID: 174839968
• Molecular Formula: C23H24ClN7O2
• Molecular Weight: 465.95 g/mol
• Exact Mass: 465.17
• IUPAC Name: 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(1-methylpyrrolidin-3-yl)oxybenzene-1,3-diamine
• SMILES: COc1cc(OC2CCN(C)C2)c(N)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
• InChI: InChI=1S/C23H24ClN7O2/c1-30-8-6-14(13-30)33-20-10-21(32-2)18(9-17(20)25)28-23-26-12-16(24)22(29-23)15-11-27-31-7-4-3-5-19(15)31/h3-5,7,9-12,14H,6,8,13,25H2,1-2H3,(H,26,28,29)
• InChIKey: VIRNXZQVWWBWJE-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 102.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.95
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(1-methylpyrrolidin-3-yl)oxybenzene-1,3-diamine?

The IUPAC name of 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(1-methylpyrrolidin-3-yl)oxybenzene-1,3-diamine (CID 174839968) is 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(1-methylpyrrolidin-3-yl)oxybenzene-1,3-diamine.

What is the SMILES notation for 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(1-methylpyrrolidin-3-yl)oxybenzene-1,3-diamine?

The canonical SMILES for 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(1-methylpyrrolidin-3-yl)oxybenzene-1,3-diamine is COc1cc(OC2CCN(C)C2)c(N)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1.

What is the InChIKey of 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(1-methylpyrrolidin-3-yl)oxybenzene-1,3-diamine?

The InChIKey is VIRNXZQVWWBWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O2/c1-30-8-6-14(13-30)33-20-10-21(32-2)18(9-17(20)25)28-23-26-12-16(24)22(29-23)15-11-27-31-7-4-3-5-19(15)31/h3-5,7,9-12,14H,6,8,13,25H2,1-2H3,(H,26,28,29).

What are the key properties of 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(1-methylpyrrolidin-3-yl)oxybenzene-1,3-diamine?

3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(1-methylpyrrolidin-3-yl)oxybenzene-1,3-diamine has a molecular weight of 465.95 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(1-methylpyrrolidin-3-yl)oxybenzene-1,3-diamine is sourced from PubChem (CID 174839968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).