2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chloro-1H-indol-5-yl]peroxy-cyclopropylmethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol

C38H38ClN13O3 — CID 137072797

About 2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chloro-1H-indol-5-yl]peroxy-cyclopropylmethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol

2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chloro-1H-indol-5-yl]peroxy-cyclopropylmethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol (PubChem CID 137072797) has the molecular formula C38H38ClN13O3 and a molecular weight of 760.26 g/mol. Its IUPAC name is 2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chloro-1H-indol-5-yl]peroxy-cyclopropylmethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol.

Molecular Properties

• Compound Name: 2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chloro-1H-indol-5-yl]peroxy-cyclopropylmethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
• PubChem CID: 137072797
• Molecular Formula: C38H38ClN13O3
• Molecular Weight: 760.26 g/mol
• Exact Mass: 759.29
• IUPAC Name: 2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chloro-1H-indol-5-yl]peroxy-cyclopropylmethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol
• SMILES: CC(C)n1nc(-c2cc3cc(OOC(C4CC4)N4CCC(n5nc(-c6cc7cc(O)ccc7[nH]6)c6c(N)ncnc65)CC4)c(Cl)cc3[nH]2)c2c(N)ncnc21
• InChI: InChI=1S/C38H38ClN13O3/c1-18(2)51-36-30(34(40)42-16-44-36)32(48-51)28-13-21-14-29(24(39)15-26(21)47-28)54-55-38(19-3-4-19)50-9-7-22(8-10-50)52-37-31(35(41)43-17-45-37)33(49-52)27-12-20-11-23(53)5-6-25(20)46-27/h5-6,11-19,22,38,46-47,53H,3-4,7-10H2,1-2H3,(H2,40,42,44)(H2,41,43,45)
• InChIKey: MPPJXOGTKGNOBF-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 212.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.26
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chloro-1H-indol-5-yl]peroxy-cyclopropylmethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?

The IUPAC name of 2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chloro-1H-indol-5-yl]peroxy-cyclopropylmethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol (CID 137072797) is 2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chloro-1H-indol-5-yl]peroxy-cyclopropylmethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol.

What is the SMILES notation for 2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chloro-1H-indol-5-yl]peroxy-cyclopropylmethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?

The canonical SMILES for 2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chloro-1H-indol-5-yl]peroxy-cyclopropylmethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol is CC(C)n1nc(-c2cc3cc(OOC(C4CC4)N4CCC(n5nc(-c6cc7cc(O)ccc7[nH]6)c6c(N)ncnc65)CC4)c(Cl)cc3[nH]2)c2c(N)ncnc21.

What is the InChIKey of 2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chloro-1H-indol-5-yl]peroxy-cyclopropylmethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?

The InChIKey is MPPJXOGTKGNOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38ClN13O3/c1-18(2)51-36-30(34(40)42-16-44-36)32(48-51)28-13-21-14-29(24(39)15-26(21)47-28)54-55-38(19-3-4-19)50-9-7-22(8-10-50)52-37-31(35(41)43-17-45-37)33(49-52)27-12-20-11-23(53)5-6-25(20)46-27/h5-6,11-19,22,38,46-47,53H,3-4,7-10H2,1-2H3,(H2,40,42,44)(H2,41,43,45).

What are the key properties of 2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chloro-1H-indol-5-yl]peroxy-cyclopropylmethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol?

2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chloro-1H-indol-5-yl]peroxy-cyclopropylmethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol has a molecular weight of 760.26 g/mol, XLogP of 6.75, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-1-[1-[[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-6-chloro-1H-indol-5-yl]peroxy-cyclopropylmethyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-1H-indol-5-ol is sourced from PubChem (CID 137072797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).