3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one

C31H35N9O2 — CID 70994057

About 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one

3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one (PubChem CID 70994057) has the molecular formula C31H35N9O2 and a molecular weight of 565.68 g/mol. Its IUPAC name is 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one
• PubChem CID: 70994057
• Molecular Formula: C31H35N9O2
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.29
• IUPAC Name: 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one
• SMILES: Cc1cccc2cc(CN3N=C(c4ccc5oc(N)nc5c4)C4C(N)=NC=NC43)n(C3CCN(C(C)C)CC3)c(=O)c12
• InChI: InChI=1S/C31H35N9O2/c1-17(2)38-11-9-21(10-12-38)40-22(13-19-6-4-5-18(3)25(19)30(40)41)15-39-29-26(28(32)34-16-35-29)27(37-39)20-7-8-24-23(14-20)36-31(33)42-24/h4-8,13-14,16-17,21,26,29H,9-12,15H2,1-3H3,(H2,33,36)(H2,32,34,35)
• InChIKey: LXYBXBWSDJASPR-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 143.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one?

The IUPAC name of 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one (CID 70994057) is 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one.

What is the SMILES notation for 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one?

The canonical SMILES for 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one is Cc1cccc2cc(CN3N=C(c4ccc5oc(N)nc5c4)C4C(N)=NC=NC43)n(C3CCN(C(C)C)CC3)c(=O)c12.

What is the InChIKey of 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one?

The InChIKey is LXYBXBWSDJASPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O2/c1-17(2)38-11-9-21(10-12-38)40-22(13-19-6-4-5-18(3)25(19)30(40)41)15-39-29-26(28(32)34-16-35-29)27(37-39)20-7-8-24-23(14-20)36-31(33)42-24/h4-8,13-14,16-17,21,26,29H,9-12,15H2,1-3H3,(H2,33,36)(H2,32,34,35).

What are the key properties of 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one?

3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one has a molecular weight of 565.68 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(1-propan-2-ylpiperidin-4-yl)isoquinolin-1-one is sourced from PubChem (CID 70994057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).