[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methanone

C34H40N10O2 — CID 164793399

About [6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methanone

[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methanone (PubChem CID 164793399) has the molecular formula C34H40N10O2 and a molecular weight of 620.76 g/mol. Its IUPAC name is [6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methanone
• PubChem CID: 164793399
• Molecular Formula: C34H40N10O2
• Molecular Weight: 620.76 g/mol
• Exact Mass: 620.33
• IUPAC Name: [6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methanone
• SMILES: CN1CCC(N2CCC(C(=O)N3CCc4cc(Cn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)ccc4C3)CC2)CC1
• InChI: InChI=1S/C34H40N10O2/c1-41-11-9-26(10-12-41)42-13-6-22(7-14-42)33(45)43-15-8-23-16-21(2-3-25(23)19-43)18-44-32-29(31(35)37-20-38-32)30(40-44)24-4-5-28-27(17-24)39-34(36)46-28/h2-5,16-17,20,22,26H,6-15,18-19H2,1H3,(H2,36,39)(H2,35,37,38)
• InChIKey: GQOFHRWXYLOLCW-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 148.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.76
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methanone?

The IUPAC name of [6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methanone (CID 164793399) is [6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methanone.

What is the SMILES notation for [6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methanone?

The canonical SMILES for [6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methanone is CN1CCC(N2CCC(C(=O)N3CCc4cc(Cn5nc(-c6ccc7oc(N)nc7c6)c6c(N)ncnc65)ccc4C3)CC2)CC1.

What is the InChIKey of [6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methanone?

The InChIKey is GQOFHRWXYLOLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N10O2/c1-41-11-9-26(10-12-41)42-13-6-22(7-14-42)33(45)43-15-8-23-16-21(2-3-25(23)19-43)18-44-32-29(31(35)37-20-38-32)30(40-44)24-4-5-28-27(17-24)39-34(36)46-28/h2-5,16-17,20,22,26H,6-15,18-19H2,1H3,(H2,36,39)(H2,35,37,38).

What are the key properties of [6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methanone?

[6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methanone has a molecular weight of 620.76 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 164793399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).