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

C36H32N14O2 — CID 162473809

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

[4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-pyrimidin-5-ylmethanone (PubChem CID 162473809) has the molecular formula C36H32N14O2 and a molecular weight of 692.75 g/mol. Its IUPAC name is [4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-pyrimidin-5-ylmethanone.

Molecular Properties

• Compound Name: [4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-pyrimidin-5-ylmethanone
• PubChem CID: 162473809
• Molecular Formula: C36H32N14O2
• Molecular Weight: 692.75 g/mol
• Exact Mass: 692.28
• IUPAC Name: [4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-pyrimidin-5-ylmethanone
• SMILES: Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2Cc1ccc2c(c1)CCN(C(=O)c1cnc(N3CCN(C(=O)c4cncnc4)CC3)nc1)C2
• InChI: InChI=1S/C36H32N14O2/c37-31-29-30(26-12-24-3-5-40-32(24)41-15-26)46-50(33(29)45-21-44-31)18-22-1-2-25-19-49(6-4-23(25)11-22)35(52)28-16-42-36(43-17-28)48-9-7-47(8-10-48)34(51)27-13-38-20-39-14-27/h1-3,5,11-17,20-21H,4,6-10,18-19H2,(H,40,41)(H2,37,44,45)
• InChIKey: KBCUZHIZBPRELU-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 193.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.75
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of [4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-pyrimidin-5-ylmethanone (CID 162473809) is [4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-pyrimidin-5-ylmethanone.

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

The canonical SMILES for [4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-pyrimidin-5-ylmethanone is Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2Cc1ccc2c(c1)CCN(C(=O)c1cnc(N3CCN(C(=O)c4cncnc4)CC3)nc1)C2.

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

The InChIKey is KBCUZHIZBPRELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N14O2/c37-31-29-30(26-12-24-3-5-40-32(24)41-15-26)46-50(33(29)45-21-44-31)18-22-1-2-25-19-49(6-4-23(25)11-22)35(52)28-16-42-36(43-17-28)48-9-7-47(8-10-48)34(51)27-13-38-20-39-14-27/h1-3,5,11-17,20-21H,4,6-10,18-19H2,(H,40,41)(H2,37,44,45).

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

[4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-pyrimidin-5-ylmethanone has a molecular weight of 692.75 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[6-[[4-amino-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrimidin-2-yl]piperazin-1-yl]-pyrimidin-5-ylmethanone is sourced from PubChem (CID 162473809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).