[3-methoxy-4-[3-[7-[(2-methyl-2-azabicyclo[3.1.1]heptan-5-yl)amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]phenyl]methanol

C25H29N5O2S — CID 178125810

About [3-methoxy-4-[3-[7-[(2-methyl-2-azabicyclo[3.1.1]heptan-5-yl)amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]phenyl]methanol

[3-methoxy-4-[3-[7-[(2-methyl-2-azabicyclo[3.1.1]heptan-5-yl)amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]phenyl]methanol (PubChem CID 178125810) has the molecular formula C25H29N5O2S and a molecular weight of 463.61 g/mol. Its IUPAC name is [3-methoxy-4-[3-[7-[(2-methyl-2-azabicyclo[3.1.1]heptan-5-yl)amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]phenyl]methanol.

Molecular Properties

• Compound Name: [3-methoxy-4-[3-[7-[(2-methyl-2-azabicyclo[3.1.1]heptan-5-yl)amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]phenyl]methanol
• PubChem CID: 178125810
• Molecular Formula: C25H29N5O2S
• Molecular Weight: 463.61 g/mol
• Exact Mass: 463.20
• IUPAC Name: [3-methoxy-4-[3-[7-[(2-methyl-2-azabicyclo[3.1.1]heptan-5-yl)amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]phenyl]methanol
• SMILES: COc1cc(CO)ccc1NCC#Cc1nn2c(NC34CCN(C)C(C3)C4)cccc2c1S
• InChI: InChI=1S/C25H29N5O2S/c1-29-12-10-25(14-18(29)15-25)27-23-7-3-6-21-24(33)20(28-30(21)23)5-4-11-26-19-9-8-17(16-31)13-22(19)32-2/h3,6-9,13,18,26-27,31,33H,10-12,14-16H2,1-2H3
• InChIKey: MGLGSMIBWBJDGG-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 74.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.61
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[3-[7-[(2-methyl-2-azabicyclo[3.1.1]heptan-5-yl)amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]phenyl]methanol?

The IUPAC name of [3-methoxy-4-[3-[7-[(2-methyl-2-azabicyclo[3.1.1]heptan-5-yl)amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]phenyl]methanol (CID 178125810) is [3-methoxy-4-[3-[7-[(2-methyl-2-azabicyclo[3.1.1]heptan-5-yl)amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]phenyl]methanol.

What is the SMILES notation for [3-methoxy-4-[3-[7-[(2-methyl-2-azabicyclo[3.1.1]heptan-5-yl)amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]phenyl]methanol?

The canonical SMILES for [3-methoxy-4-[3-[7-[(2-methyl-2-azabicyclo[3.1.1]heptan-5-yl)amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]phenyl]methanol is COc1cc(CO)ccc1NCC#Cc1nn2c(NC34CCN(C)C(C3)C4)cccc2c1S.

What is the InChIKey of [3-methoxy-4-[3-[7-[(2-methyl-2-azabicyclo[3.1.1]heptan-5-yl)amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]phenyl]methanol?

The InChIKey is MGLGSMIBWBJDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2S/c1-29-12-10-25(14-18(29)15-25)27-23-7-3-6-21-24(33)20(28-30(21)23)5-4-11-26-19-9-8-17(16-31)13-22(19)32-2/h3,6-9,13,18,26-27,31,33H,10-12,14-16H2,1-2H3.

What are the key properties of [3-methoxy-4-[3-[7-[(2-methyl-2-azabicyclo[3.1.1]heptan-5-yl)amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]phenyl]methanol?

[3-methoxy-4-[3-[7-[(2-methyl-2-azabicyclo[3.1.1]heptan-5-yl)amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]phenyl]methanol has a molecular weight of 463.61 g/mol, XLogP of 3.24, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methoxy-4-[3-[7-[(2-methyl-2-azabicyclo[3.1.1]heptan-5-yl)amino]-3-sulfanylpyrazolo[1,5-a]pyridin-2-yl]prop-2-ynylamino]phenyl]methanol is sourced from PubChem (CID 178125810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).