N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C32H32N10O2 — CID 22347236

About N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 22347236) has the molecular formula C32H32N10O2 and a molecular weight of 588.68 g/mol. Its IUPAC name is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 22347236
• Molecular Formula: C32H32N10O2
• Molecular Weight: 588.68 g/mol
• Exact Mass: 588.27
• IUPAC Name: N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: COc1cc(-c2nn(-c3cc(N4CCN(C)CC4)ccn3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C32H32N10O2/c1-39-12-14-41(15-13-39)22-10-11-34-27(18-22)42-31-28(30(33)35-19-36-31)29(38-42)21-8-9-23(26(17-21)44-3)37-32(43)25-16-20-6-4-5-7-24(20)40(25)2/h4-11,16-19H,12-15H2,1-3H3,(H,37,43)(H2,33,35,36)
• InChIKey: DVPHYNGEUBQYHR-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 132.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.68
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The IUPAC name of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 22347236) is N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

What is the SMILES notation for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The canonical SMILES for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2nn(-c3cc(N4CCN(C)CC4)ccn3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

What is the InChIKey of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The InChIKey is DVPHYNGEUBQYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N10O2/c1-39-12-14-41(15-13-39)22-10-11-34-27(18-22)42-31-28(30(33)35-19-36-31)29(38-42)21-8-9-23(26(17-21)44-3)37-32(43)25-16-20-6-4-5-7-24(20)40(25)2/h4-11,16-19H,12-15H2,1-3H3,(H,37,43)(H2,33,35,36).

What are the key properties of N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 588.68 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 22347236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).