[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]-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methanone

C47H47N19O2 — CID 149231913

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]-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methanone

[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]-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methanone (PubChem CID 149231913) has the molecular formula C47H47N19O2 and a molecular weight of 910.02 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]-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methanone.

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]-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methanone
• PubChem CID: 149231913
• Molecular Formula: C47H47N19O2
• Molecular Weight: 910.02 g/mol
• Exact Mass: 909.42
• 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]-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methanone
• SMILES: Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2Cc1ccc2c(c1)CCN(C(=O)c1cnc(N3CCN(C(=O)c4cnc(N5CCN(c6ncc7c(n6)CCNC7)CC5)nc4)CC3)nc1)C2
• InChI: InChI=1S/C47H47N19O2/c48-40-38-39(33-18-31-3-7-50-41(31)51-20-33)60-66(42(38)58-28-57-40)26-29-1-2-32-27-65(8-5-30(32)17-29)44(68)36-24-54-45(55-25-36)62-11-9-61(10-12-62)43(67)35-22-52-46(53-23-35)63-13-15-64(16-14-63)47-56-21-34-19-49-6-4-37(34)59-47/h1-3,7,17-18,20-25,28,49H,4-6,8-16,19,26-27H2,(H,50,51)(H2,48,57,58)
• InChIKey: XKLQMRDNRLTPJR-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 238.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.02
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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]-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methanone?

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]-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methanone (CID 149231913) 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]-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methanone.

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]-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methanone?

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]-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methanone is Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2Cc1ccc2c(c1)CCN(C(=O)c1cnc(N3CCN(C(=O)c4cnc(N5CCN(c6ncc7c(n6)CCNC7)CC5)nc4)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]-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methanone?

The InChIKey is XKLQMRDNRLTPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47N19O2/c48-40-38-39(33-18-31-3-7-50-41(31)51-20-33)60-66(42(38)58-28-57-40)26-29-1-2-32-27-65(8-5-30(32)17-29)44(68)36-24-54-45(55-25-36)62-11-9-61(10-12-62)43(67)35-22-52-46(53-23-35)63-13-15-64(16-14-63)47-56-21-34-19-49-6-4-37(34)59-47/h1-3,7,17-18,20-25,28,49H,4-6,8-16,19,26-27H2,(H,50,51)(H2,48,57,58).

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]-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methanone?

[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]-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methanone has a molecular weight of 910.02 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 18 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]-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]methanone is sourced from PubChem (CID 149231913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).