1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-methyl-4-(4-methylpiperazin-1-yl)indol-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

C30H35N9O2 — CID 171349098

About 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-methyl-4-(4-methylpiperazin-1-yl)indol-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-methyl-4-(4-methylpiperazin-1-yl)indol-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 171349098) has the molecular formula C30H35N9O2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-methyl-4-(4-methylpiperazin-1-yl)indol-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-methyl-4-(4-methylpiperazin-1-yl)indol-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 171349098
• Molecular Formula: C30H35N9O2
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.29
• IUPAC Name: 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-methyl-4-(4-methylpiperazin-1-yl)indol-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c4ccn(C)c34)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C30H35N9O2/c1-6-13-38-28(40)21-19-31-29(34-27(21)39(38)25-9-7-8-24(33-25)30(2,3)41)32-22-10-11-23(20-12-14-36(5)26(20)22)37-17-15-35(4)16-18-37/h6-12,14,19,41H,1,13,15-18H2,2-5H3,(H,31,32,34)
• InChIKey: ITVQDQHPDYLMCH-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 109.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-methyl-4-(4-methylpiperazin-1-yl)indol-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-methyl-4-(4-methylpiperazin-1-yl)indol-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one (CID 171349098) is 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-methyl-4-(4-methylpiperazin-1-yl)indol-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-methyl-4-(4-methylpiperazin-1-yl)indol-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-methyl-4-(4-methylpiperazin-1-yl)indol-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)c4ccn(C)c34)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-methyl-4-(4-methylpiperazin-1-yl)indol-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is ITVQDQHPDYLMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O2/c1-6-13-38-28(40)21-19-31-29(34-27(21)39(38)25-9-7-8-24(33-25)30(2,3)41)32-22-10-11-23(20-12-14-36(5)26(20)22)37-17-15-35(4)16-18-37/h6-12,14,19,41H,1,13,15-18H2,2-5H3,(H,31,32,34).

What are the key properties of 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-methyl-4-(4-methylpiperazin-1-yl)indol-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one?

1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-methyl-4-(4-methylpiperazin-1-yl)indol-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 553.67 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[[1-methyl-4-(4-methylpiperazin-1-yl)indol-7-yl]amino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 171349098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).