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

C27H32ClN7O3 — CID 146566008

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

hydron;6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;chloride (PubChem CID 146566008) has the molecular formula C27H32ClN7O3 and a molecular weight of 538.05 g/mol. Its IUPAC name is hydron;6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;chloride.

Molecular Properties

• Compound Name: hydron;6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;chloride
• PubChem CID: 146566008
• Molecular Formula: C27H32ClN7O3
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.23
• IUPAC Name: hydron;6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;chloride
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCN(CCO)C4)nc2n1-c1cccc(C(C)(C)O)n1.[Cl-].[H+]
• InChI: InChI=1S/C27H31N7O3.ClH/c1-4-11-33-25(36)21-16-28-26(29-20-9-8-19-17-32(13-14-35)12-10-18(19)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);1H
• InChIKey: IWLYHOWVGDBNMO-UHFFFAOYSA-N
• XLogP: -0.40
• TPSA: 121.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.05
LogP ≤ 5	-0.40
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 hydron;6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;chloride?

The IUPAC name of hydron;6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;chloride (CID 146566008) is hydron;6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;chloride.

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

The canonical SMILES for hydron;6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;chloride is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCN(CCO)C4)nc2n1-c1cccc(C(C)(C)O)n1.[Cl-].[H+].

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

The InChIKey is IWLYHOWVGDBNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3.ClH/c1-4-11-33-25(36)21-16-28-26(29-20-9-8-19-17-32(13-14-35)12-10-18(19)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);1H.

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

hydron;6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;chloride has a molecular weight of 538.05 g/mol, XLogP of -0.40, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for hydron;6-[[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one;chloride is sourced from PubChem (CID 146566008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).