[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-piperazin-1-ylpyrimidin-5-yl)methanone

C31H30N12O — CID 153276652

About [6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-piperazin-1-ylpyrimidin-5-yl)methanone

[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-piperazin-1-ylpyrimidin-5-yl)methanone (PubChem CID 153276652) has the molecular formula C31H30N12O and a molecular weight of 586.66 g/mol. Its IUPAC name is [6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-piperazin-1-ylpyrimidin-5-yl)methanone.

Molecular Properties

• Compound Name: [6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-piperazin-1-ylpyrimidin-5-yl)methanone
• PubChem CID: 153276652
• Molecular Formula: C31H30N12O
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.27
• IUPAC Name: [6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-piperazin-1-ylpyrimidin-5-yl)methanone
• SMILES: Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2Cc1ccc2c(c1)CCN(C(=O)c1cnc(N3CCNCC3)nc1)C2
• InChI: InChI=1S/C31H30N12O/c32-27-25-26(23-12-21-3-5-34-28(21)35-13-23)40-43(29(25)39-18-38-27)16-19-1-2-22-17-42(8-4-20(22)11-19)30(44)24-14-36-31(37-15-24)41-9-6-33-7-10-41/h1-3,5,11-15,18,33H,4,6-10,16-17H2,(H,34,35)(H2,32,38,39)
• InChIKey: FMTUYOSSHUUJCW-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 159.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-piperazin-1-ylpyrimidin-5-yl)methanone?

The IUPAC name of [6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-piperazin-1-ylpyrimidin-5-yl)methanone (CID 153276652) is [6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-piperazin-1-ylpyrimidin-5-yl)methanone.

What is the SMILES notation for [6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-piperazin-1-ylpyrimidin-5-yl)methanone?

The canonical SMILES for [6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-piperazin-1-ylpyrimidin-5-yl)methanone is Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2Cc1ccc2c(c1)CCN(C(=O)c1cnc(N3CCNCC3)nc1)C2.

What is the InChIKey of [6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-piperazin-1-ylpyrimidin-5-yl)methanone?

The InChIKey is FMTUYOSSHUUJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N12O/c32-27-25-26(23-12-21-3-5-34-28(21)35-13-23)40-43(29(25)39-18-38-27)16-19-1-2-22-17-42(8-4-20(22)11-19)30(44)24-14-36-31(37-15-24)41-9-6-33-7-10-41/h1-3,5,11-15,18,33H,4,6-10,16-17H2,(H,34,35)(H2,32,38,39).

What are the key properties of [6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-piperazin-1-ylpyrimidin-5-yl)methanone?

[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-piperazin-1-ylpyrimidin-5-yl)methanone has a molecular weight of 586.66 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-piperazin-1-ylpyrimidin-5-yl)methanone is sourced from PubChem (CID 153276652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).