N-[4-[4-amino-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C33H33N9O2 — CID 22347248

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

N-[4-[4-amino-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 22347248) has the molecular formula C33H33N9O2 and a molecular weight of 587.69 g/mol. Its IUPAC name is N-[4-[4-amino-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 22347248
• Molecular Formula: C33H33N9O2
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.28
• IUPAC Name: N-[4-[4-amino-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: COc1cc(-c2nn(C3CCN(Cc4ccncc4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C33H33N9O2/c1-40-26-6-4-3-5-22(26)17-27(40)33(43)38-25-8-7-23(18-28(25)44-2)30-29-31(34)36-20-37-32(29)42(39-30)24-11-15-41(16-12-24)19-21-9-13-35-14-10-21/h3-10,13-14,17-18,20,24H,11-12,15-16,19H2,1-2H3,(H,38,43)(H2,34,36,37)
• InChIKey: IPHMBHGVBRMOKZ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 129.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-amino-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 22347248) is N-[4-[4-amino-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

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

The canonical SMILES for N-[4-[4-amino-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2nn(C3CCN(Cc4ccncc4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

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

The InChIKey is IPHMBHGVBRMOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N9O2/c1-40-26-6-4-3-5-22(26)17-27(40)33(43)38-25-8-7-23(18-28(25)44-2)30-29-31(34)36-20-37-32(29)42(39-30)24-11-15-41(16-12-24)19-21-9-13-35-14-10-21/h3-10,13-14,17-18,20,24H,11-12,15-16,19H2,1-2H3,(H,38,43)(H2,34,36,37).

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

N-[4-[4-amino-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 587.69 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 22347248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).