1-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one

C25H26FN7O — CID 138538210

About 1-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one

1-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one (PubChem CID 138538210) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is 1-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

• Compound Name: 1-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one
• PubChem CID: 138538210
• Molecular Formula: C25H26FN7O
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.22
• IUPAC Name: 1-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)cc2n1-c1ccnc(C(C)(C)F)n1
• InChI: InChI=1S/C25H26FN7O/c1-4-11-32-23(34)19-15-29-21(30-18-6-5-17-14-27-9-7-16(17)12-18)13-20(19)33(32)22-8-10-28-24(31-22)25(2,3)26/h4-6,8,10,12-13,15,27H,1,7,9,11,14H2,2-3H3,(H,29,30)
• InChIKey: UAGQGJWBUVROQP-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 89.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one?

The IUPAC name of 1-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one (CID 138538210) is 1-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one.

What is the SMILES notation for 1-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one?

The canonical SMILES for 1-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)cc2n1-c1ccnc(C(C)(C)F)n1.

What is the InChIKey of 1-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one?

The InChIKey is UAGQGJWBUVROQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O/c1-4-11-32-23(34)19-15-29-21(30-18-6-5-17-14-27-9-7-16(17)12-18)13-20(19)33(32)22-8-10-28-24(31-22)25(2,3)26/h4-6,8,10,12-13,15,27H,1,7,9,11,14H2,2-3H3,(H,29,30).

What are the key properties of 1-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one?

1-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one has a molecular weight of 459.53 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 138538210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).