3-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-6-[(2R)-1-hydroxy-1-[[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]amino]propan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

C29H27ClN8O5 — CID 175634523

About 3-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-6-[(2R)-1-hydroxy-1-[[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]amino]propan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one

3-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-6-[(2R)-1-hydroxy-1-[[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]amino]propan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 175634523) has the molecular formula C29H27ClN8O5 and a molecular weight of 603.04 g/mol. Its IUPAC name is 3-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-6-[(2R)-1-hydroxy-1-[[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]amino]propan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 3-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-6-[(2R)-1-hydroxy-1-[[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]amino]propan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 175634523
• Molecular Formula: C29H27ClN8O5
• Molecular Weight: 603.04 g/mol
• Exact Mass: 602.18
• IUPAC Name: 3-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-6-[(2R)-1-hydroxy-1-[[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]amino]propan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
• SMILES: COc1cccc([C@@H](CO)NC(O)[C@@H](C)N2Cc3ncc(-c4nc(On5nnc6ccccc65)ncc4Cl)cc3C2=O)c1
• InChI: InChI=1S/C29H27ClN8O5/c1-16(27(40)33-24(15-39)17-6-5-7-19(10-17)42-2)37-14-23-20(28(37)41)11-18(12-31-23)26-21(30)13-32-29(34-26)43-38-25-9-4-3-8-22(25)35-36-38/h3-13,16,24,27,33,39-40H,14-15H2,1-2H3/t16-,24-,27?/m1/s1
• InChIKey: CNZJCIXYISAGOK-LVHQCKGASA-N
• XLogP: 2.77
• TPSA: 160.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.04
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-6-[(2R)-1-hydroxy-1-[[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]amino]propan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 3-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-6-[(2R)-1-hydroxy-1-[[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]amino]propan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 175634523) is 3-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-6-[(2R)-1-hydroxy-1-[[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]amino]propan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 3-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-6-[(2R)-1-hydroxy-1-[[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]amino]propan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 3-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-6-[(2R)-1-hydroxy-1-[[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]amino]propan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is COc1cccc([C@@H](CO)NC(O)[C@@H](C)N2Cc3ncc(-c4nc(On5nnc6ccccc65)ncc4Cl)cc3C2=O)c1.

What is the InChIKey of 3-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-6-[(2R)-1-hydroxy-1-[[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]amino]propan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?

The InChIKey is CNZJCIXYISAGOK-LVHQCKGASA-N. The full InChI is InChI=1S/C29H27ClN8O5/c1-16(27(40)33-24(15-39)17-6-5-7-19(10-17)42-2)37-14-23-20(28(37)41)11-18(12-31-23)26-21(30)13-32-29(34-26)43-38-25-9-4-3-8-22(25)35-36-38/h3-13,16,24,27,33,39-40H,14-15H2,1-2H3/t16-,24-,27?/m1/s1.

What are the key properties of 3-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-6-[(2R)-1-hydroxy-1-[[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]amino]propan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one?

3-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-6-[(2R)-1-hydroxy-1-[[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]amino]propan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 603.04 g/mol, XLogP of 2.77, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(benzotriazol-1-yloxy)-5-chloropyrimidin-4-yl]-6-[(2R)-1-hydroxy-1-[[(1S)-2-hydroxy-1-(3-methoxyphenyl)ethyl]amino]propan-2-yl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 175634523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).