1-(2-tert-butylpyrimidin-4-yl)-6-[[2-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one

C28H33N7O — CID 138537661

About 1-(2-tert-butylpyrimidin-4-yl)-6-[[2-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one

1-(2-tert-butylpyrimidin-4-yl)-6-[[2-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one (PubChem CID 138537661) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is 1-(2-tert-butylpyrimidin-4-yl)-6-[[2-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

• Compound Name: 1-(2-tert-butylpyrimidin-4-yl)-6-[[2-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one
• PubChem CID: 138537661
• Molecular Formula: C28H33N7O
• Molecular Weight: 483.62 g/mol
• Exact Mass: 483.27
• IUPAC Name: 1-(2-tert-butylpyrimidin-4-yl)-6-[[2-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CC(N(C)C)C4)cc2n1-c1ccnc(C(C)(C)C)n1
• InChI: InChI=1S/C28H33N7O/c1-7-12-34-26(36)22-17-30-24(31-20-9-8-18-14-21(33(5)6)15-19(18)13-20)16-23(22)35(34)25-10-11-29-27(32-25)28(2,3)4/h7-11,13,16-17,21H,1,12,14-15H2,2-6H3,(H,30,31)
• InChIKey: ZYRWDUQBZXXYQZ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
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-tert-butylpyrimidin-4-yl)-6-[[2-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one?

The IUPAC name of 1-(2-tert-butylpyrimidin-4-yl)-6-[[2-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one (CID 138537661) is 1-(2-tert-butylpyrimidin-4-yl)-6-[[2-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one.

What is the SMILES notation for 1-(2-tert-butylpyrimidin-4-yl)-6-[[2-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one?

The canonical SMILES for 1-(2-tert-butylpyrimidin-4-yl)-6-[[2-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CC(N(C)C)C4)cc2n1-c1ccnc(C(C)(C)C)n1.

What is the InChIKey of 1-(2-tert-butylpyrimidin-4-yl)-6-[[2-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one?

The InChIKey is ZYRWDUQBZXXYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O/c1-7-12-34-26(36)22-17-30-24(31-20-9-8-18-14-21(33(5)6)15-19(18)13-20)16-23(22)35(34)25-10-11-29-27(32-25)28(2,3)4/h7-11,13,16-17,21H,1,12,14-15H2,2-6H3,(H,30,31).

What are the key properties of 1-(2-tert-butylpyrimidin-4-yl)-6-[[2-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one?

1-(2-tert-butylpyrimidin-4-yl)-6-[[2-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one has a molecular weight of 483.62 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-tert-butylpyrimidin-4-yl)-6-[[2-(dimethylamino)-2,3-dihydro-1H-inden-5-yl]amino]-2-prop-2-enylpyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 138537661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).