5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-2-carboxamide

C22H18N6O2S — CID 20597505

About 5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-2-carboxamide

5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-2-carboxamide (PubChem CID 20597505) has the molecular formula C22H18N6O2S and a molecular weight of 430.49 g/mol. Its IUPAC name is 5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-2-carboxamide
• PubChem CID: 20597505
• Molecular Formula: C22H18N6O2S
• Molecular Weight: 430.49 g/mol
• Exact Mass: 430.12
• IUPAC Name: 5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-2-carboxamide
• SMILES: COc1ccc2[nH]c(C(=O)Nc3cccc(CSc4ncnc5[nH]ncc45)c3)cc2c1
• InChI: InChI=1S/C22H18N6O2S/c1-30-16-5-6-18-14(8-16)9-19(27-18)21(29)26-15-4-2-3-13(7-15)11-31-22-17-10-25-28-20(17)23-12-24-22/h2-10,12,27H,11H2,1H3,(H,26,29)(H,23,24,25,28)
• InChIKey: IVZRITODBONZRL-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 108.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.49
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-2-carboxamide?

The IUPAC name of 5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-2-carboxamide (CID 20597505) is 5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-2-carboxamide.

What is the SMILES notation for 5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-2-carboxamide?

The canonical SMILES for 5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-2-carboxamide is COc1ccc2[nH]c(C(=O)Nc3cccc(CSc4ncnc5[nH]ncc45)c3)cc2c1.

What is the InChIKey of 5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-2-carboxamide?

The InChIKey is IVZRITODBONZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O2S/c1-30-16-5-6-18-14(8-16)9-19(27-18)21(29)26-15-4-2-3-13(7-15)11-31-22-17-10-25-28-20(17)23-12-24-22/h2-10,12,27H,11H2,1H3,(H,26,29)(H,23,24,25,28).

What are the key properties of 5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-2-carboxamide?

5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-2-carboxamide has a molecular weight of 430.49 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 20597505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).