N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide

C23H26N8O2 — CID 167088880

About N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide

N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide (PubChem CID 167088880) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide
• PubChem CID: 167088880
• Molecular Formula: C23H26N8O2
• Molecular Weight: 446.52 g/mol
• Exact Mass: 446.22
• IUPAC Name: N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide
• SMILES: COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)C4CCCN4)cccc23)n1
• InChI: InChI=1S/C23H26N8O2/c1-13-10-26-23(28-18-12-31(2)30-22(18)33-3)29-19(13)15-11-25-20-14(15)6-4-7-16(20)27-21(32)17-8-5-9-24-17/h4,6-7,10-12,17,24-25H,5,8-9H2,1-3H3,(H,27,32)(H,26,28,29)
• InChIKey: COHMCGDAPAWFSR-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 121.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.52
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide (CID 167088880) is N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide is COc1nn(C)cc1Nc1ncc(C)c(-c2c[nH]c3c(NC(=O)C4CCCN4)cccc23)n1.

What is the InChIKey of N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide?

The InChIKey is COHMCGDAPAWFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2/c1-13-10-26-23(28-18-12-31(2)30-22(18)33-3)29-19(13)15-11-25-20-14(15)6-4-7-16(20)27-21(32)17-8-5-9-24-17/h4,6-7,10-12,17,24-25H,5,8-9H2,1-3H3,(H,27,32)(H,26,28,29).

What are the key properties of N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide?

N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide has a molecular weight of 446.52 g/mol, XLogP of 3.11, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(3-methoxy-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167088880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).