6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C27H31N7O3 — CID 137472013

About 6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 137472013) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 137472013
• Molecular Formula: C27H31N7O3
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.25
• IUPAC Name: 6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(CCO)CC4)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C27H31N7O3/c1-4-11-33-25(36)21-16-28-26(29-20-9-8-18-10-12-32(13-14-35)17-19(18)15-20)31-24(21)34(33)23-7-5-6-22(30-23)27(2,3)37/h4-9,15-16,35,37H,1,10-14,17H2,2-3H3,(H,28,29,31)
• InChIKey: DEZZPDXXYVAZKH-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 121.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 137472013) is 6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(CCO)CC4)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of 6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is DEZZPDXXYVAZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-4-11-33-25(36)21-16-28-26(29-20-9-8-18-10-12-32(13-14-35)17-19(18)15-20)31-24(21)34(33)23-7-5-6-22(30-23)27(2,3)37/h4-9,15-16,35,37H,1,10-14,17H2,2-3H3,(H,28,29,31).

What are the key properties of 6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 501.59 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 137472013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).