2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6-prop-2-enylpyrrolo[3,4-b]pyridin-5-one

C31H35N7O4 — CID 175817652

About 2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6-prop-2-enylpyrrolo[3,4-b]pyridin-5-one

2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6-prop-2-enylpyrrolo[3,4-b]pyridin-5-one (PubChem CID 175817652) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is 2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6-prop-2-enylpyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6-prop-2-enylpyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 175817652
• Molecular Formula: C31H35N7O4
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.28
• IUPAC Name: 2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6-prop-2-enylpyrrolo[3,4-b]pyridin-5-one
• SMILES: C=CCN1C(=O)c2ccc(Nc3ncc(C4=NC5(CCOCC5)CO4)c(N[C@H](CO)c4ccccc4)n3)nc2C1(C)C
• InChI: InChI=1S/C31H35N7O4/c1-4-14-38-28(40)21-10-11-24(34-25(21)30(38,2)3)35-29-32-17-22(27-37-31(19-42-27)12-15-41-16-13-31)26(36-29)33-23(18-39)20-8-6-5-7-9-20/h4-11,17,23,39H,1,12-16,18-19H2,2-3H3,(H2,32,33,34,35,36)/t23-/m1/s1
• InChIKey: ZTVJDMSBBWKMBA-HSZRJFAPSA-N
• XLogP: 3.96
• TPSA: 134.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	3.96
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 2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6-prop-2-enylpyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6-prop-2-enylpyrrolo[3,4-b]pyridin-5-one (CID 175817652) is 2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6-prop-2-enylpyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6-prop-2-enylpyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6-prop-2-enylpyrrolo[3,4-b]pyridin-5-one is C=CCN1C(=O)c2ccc(Nc3ncc(C4=NC5(CCOCC5)CO4)c(N[C@H](CO)c4ccccc4)n3)nc2C1(C)C.

What is the InChIKey of 2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6-prop-2-enylpyrrolo[3,4-b]pyridin-5-one?

The InChIKey is ZTVJDMSBBWKMBA-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H35N7O4/c1-4-14-38-28(40)21-10-11-24(34-25(21)30(38,2)3)35-29-32-17-22(27-37-31(19-42-27)12-15-41-16-13-31)26(36-29)33-23(18-39)20-8-6-5-7-9-20/h4-11,17,23,39H,1,12-16,18-19H2,2-3H3,(H2,32,33,34,35,36)/t23-/m1/s1.

What are the key properties of 2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6-prop-2-enylpyrrolo[3,4-b]pyridin-5-one?

2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6-prop-2-enylpyrrolo[3,4-b]pyridin-5-one has a molecular weight of 569.67 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3,8-dioxa-1-azaspiro[4.5]dec-1-en-2-yl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-7,7-dimethyl-6-prop-2-enylpyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 175817652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).