1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C27H26N10 — CID 58514979

About 1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine

1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 58514979) has the molecular formula C27H26N10 and a molecular weight of 490.58 g/mol. Its IUPAC name is 1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 58514979
• Molecular Formula: C27H26N10
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.23
• IUPAC Name: 1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CN1CCN(c2nc3ccccc3cc2Cn2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C27H26N10/c1-35-8-10-36(11-9-35)26-20(12-17-4-2-3-5-21(17)33-26)15-37-27-22(24(28)31-16-32-27)23(34-37)19-13-18-6-7-29-25(18)30-14-19/h2-7,12-14,16H,8-11,15H2,1H3,(H,29,30)(H2,28,31,32)
• InChIKey: MTNQKDNCUOSODY-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 117.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 58514979) is 1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CN1CCN(c2nc3ccccc3cc2Cn2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)CC1.

What is the InChIKey of 1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is MTNQKDNCUOSODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N10/c1-35-8-10-36(11-9-35)26-20(12-17-4-2-3-5-21(17)33-26)15-37-27-22(24(28)31-16-32-27)23(34-37)19-13-18-6-7-29-25(18)30-14-19/h2-7,12-14,16H,8-11,15H2,1H3,(H,29,30)(H2,28,31,32).

What are the key properties of 1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine?

1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 490.58 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 58514979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).