N-[4-[4-amino-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-N-methyl-1H-indole-2-carboxamide

C29H31FN8O2 — CID 87958571

About N-[4-[4-amino-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-N-methyl-1H-indole-2-carboxamide

N-[4-[4-amino-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-N-methyl-1H-indole-2-carboxamide (PubChem CID 87958571) has the molecular formula C29H31FN8O2 and a molecular weight of 542.62 g/mol. Its IUPAC name is N-[4-[4-amino-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-N-methyl-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-N-methyl-1H-indole-2-carboxamide
• PubChem CID: 87958571
• Molecular Formula: C29H31FN8O2
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.26
• IUPAC Name: N-[4-[4-amino-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-N-methyl-1H-indole-2-carboxamide
• SMILES: COc1cc(-c2nn(C3CCN(CCF)CC3)c3ncnc(N)c23)ccc1N(C)C(=O)c1cc2ccccc2[nH]1
• InChI: InChI=1S/C29H31FN8O2/c1-36(29(39)22-15-18-5-3-4-6-21(18)34-22)23-8-7-19(16-24(23)40-2)26-25-27(31)32-17-33-28(25)38(35-26)20-9-12-37(13-10-20)14-11-30/h3-8,15-17,20,34H,9-14H2,1-2H3,(H2,31,32,33)
• InChIKey: WGANBBXVYQQRRU-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 118.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-amino-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-N-methyl-1H-indole-2-carboxamide (CID 87958571) is N-[4-[4-amino-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-N-methyl-1H-indole-2-carboxamide.

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

The canonical SMILES for N-[4-[4-amino-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-N-methyl-1H-indole-2-carboxamide is COc1cc(-c2nn(C3CCN(CCF)CC3)c3ncnc(N)c23)ccc1N(C)C(=O)c1cc2ccccc2[nH]1.

What is the InChIKey of N-[4-[4-amino-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-N-methyl-1H-indole-2-carboxamide?

The InChIKey is WGANBBXVYQQRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN8O2/c1-36(29(39)22-15-18-5-3-4-6-21(18)34-22)23-8-7-19(16-24(23)40-2)26-25-27(31)32-17-33-28(25)38(35-26)20-9-12-37(13-10-20)14-11-30/h3-8,15-17,20,34H,9-14H2,1-2H3,(H2,31,32,33).

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

N-[4-[4-amino-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-N-methyl-1H-indole-2-carboxamide has a molecular weight of 542.62 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-N-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 87958571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).