N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide

C62H66N22O4 — CID 157080918

About N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide

N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 157080918) has the molecular formula C62H66N22O4 and a molecular weight of 1183.36 g/mol. Its IUPAC name is N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
• PubChem CID: 157080918
• Molecular Formula: C62H66N22O4
• Molecular Weight: 1183.36 g/mol
• Exact Mass: 1182.56
• IUPAC Name: N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide
• SMILES: COc1cc(-c2nn(C3CCN(Cc4cn[nH]c4C)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cnccc2n1C.COc1cc(-c2nn(C3CCN(Cc4cn[nH]c4C)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cnccc2n1C
• InChI: InChI=1S/2C31H33N11O2/c2*1-18-21(15-36-38-18)16-41-10-7-22(8-11-41)42-30-27(29(32)34-17-35-30)28(39-42)19-4-5-23(26(13-19)44-3)37-31(43)25-12-20-14-33-9-6-24(20)40(25)2/h2*4-6,9,12-15,17,22H,7-8,10-11,16H2,1-3H3,(H,36,38)(H,37,43)(H2,32,34,35)
• InChIKey: ADNJVAMMEJNMGN-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 315.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1183.36
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide?

The IUPAC name of N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide (CID 157080918) is N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide?

The canonical SMILES for N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide is COc1cc(-c2nn(C3CCN(Cc4cn[nH]c4C)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cnccc2n1C.COc1cc(-c2nn(C3CCN(Cc4cn[nH]c4C)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cnccc2n1C.

What is the InChIKey of N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide?

The InChIKey is ADNJVAMMEJNMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H33N11O2/c2*1-18-21(15-36-38-18)16-41-10-7-22(8-11-41)42-30-27(29(32)34-17-35-30)28(39-42)19-4-5-23(26(13-19)44-3)37-31(43)25-12-20-14-33-9-6-24(20)40(25)2/h2*4-6,9,12-15,17,22H,7-8,10-11,16H2,1-3H3,(H,36,38)(H,37,43)(H2,32,34,35).

What are the key properties of N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide?

N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 1183.36 g/mol, XLogP of 8.18, 14 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylpyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 157080918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).