6-[[(3R)-3-[(tert-butylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C31H38N8O3 — CID 170001087

About 6-[[(3R)-3-[(tert-butylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

6-[[(3R)-3-[(tert-butylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 170001087) has the molecular formula C31H38N8O3 and a molecular weight of 570.70 g/mol. Its IUPAC name is 6-[[(3R)-3-[(tert-butylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 6-[[(3R)-3-[(tert-butylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 170001087
• Molecular Formula: C31H38N8O3
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.31
• IUPAC Name: 6-[[(3R)-3-[(tert-butylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)OC[C@@H](CNC(C)(C)C)N4)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
• InChI: InChI=1S/C31H38N8O3/c1-6-14-38-28(40)22-17-32-29(35-20-9-10-23-24(15-20)42-18-21(34-23)16-33-30(3,4)5)37-27(22)39(38)25-11-8-19-12-13-31(41,7-2)26(19)36-25/h6,8-11,15,17,21,33-34,41H,1,7,12-14,16,18H2,2-5H3,(H,32,35,37)/t21-,31-/m1/s1
• InChIKey: SLNCYMTWJQGKJV-ROTAYESASA-N
• XLogP: 4.01
• TPSA: 131.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-3-[(tert-butylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 6-[[(3R)-3-[(tert-butylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 170001087) is 6-[[(3R)-3-[(tert-butylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 6-[[(3R)-3-[(tert-butylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 6-[[(3R)-3-[(tert-butylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)OC[C@@H](CNC(C)(C)C)N4)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2.

What is the InChIKey of 6-[[(3R)-3-[(tert-butylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is SLNCYMTWJQGKJV-ROTAYESASA-N. The full InChI is InChI=1S/C31H38N8O3/c1-6-14-38-28(40)22-17-32-29(35-20-9-10-23-24(15-20)42-18-21(34-23)16-33-30(3,4)5)37-27(22)39(38)25-11-8-19-12-13-31(41,7-2)26(19)36-25/h6,8-11,15,17,21,33-34,41H,1,7,12-14,16,18H2,2-5H3,(H,32,35,37)/t21-,31-/m1/s1.

What are the key properties of 6-[[(3R)-3-[(tert-butylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

6-[[(3R)-3-[(tert-butylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 570.70 g/mol, XLogP of 4.01, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3R)-3-[(tert-butylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]amino]-1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 170001087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).