N-[7-iodo-5-(3-methoxyphenyl)-3-(2-phenylethyl)-2,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide

C26H23IN6O2 — CID 45109926

About N-[7-iodo-5-(3-methoxyphenyl)-3-(2-phenylethyl)-2,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide

N-[7-iodo-5-(3-methoxyphenyl)-3-(2-phenylethyl)-2,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide (PubChem CID 45109926) has the molecular formula C26H23IN6O2 and a molecular weight of 578.41 g/mol. Its IUPAC name is N-[7-iodo-5-(3-methoxyphenyl)-3-(2-phenylethyl)-2,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[7-iodo-5-(3-methoxyphenyl)-3-(2-phenylethyl)-2,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide
• PubChem CID: 45109926
• Molecular Formula: C26H23IN6O2
• Molecular Weight: 578.41 g/mol
• Exact Mass: 578.09
• IUPAC Name: N-[7-iodo-5-(3-methoxyphenyl)-3-(2-phenylethyl)-2,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide
• SMILES: COc1cccc(C2=Nc3c(n[nH]c3CCc3ccccc3)C(I)N2NC(=O)c2cccnc2)c1
• InChI: InChI=1S/C26H23IN6O2/c1-35-20-11-5-9-18(15-20)25-29-22-21(13-12-17-7-3-2-4-8-17)30-31-23(22)24(27)33(25)32-26(34)19-10-6-14-28-16-19/h2-11,14-16,24H,12-13H2,1H3,(H,30,31)(H,32,34)
• InChIKey: PGYHSUIDRNBBIH-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 95.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.41
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-iodo-5-(3-methoxyphenyl)-3-(2-phenylethyl)-2,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide?

The IUPAC name of N-[7-iodo-5-(3-methoxyphenyl)-3-(2-phenylethyl)-2,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide (CID 45109926) is N-[7-iodo-5-(3-methoxyphenyl)-3-(2-phenylethyl)-2,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[7-iodo-5-(3-methoxyphenyl)-3-(2-phenylethyl)-2,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[7-iodo-5-(3-methoxyphenyl)-3-(2-phenylethyl)-2,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide is COc1cccc(C2=Nc3c(n[nH]c3CCc3ccccc3)C(I)N2NC(=O)c2cccnc2)c1.

What is the InChIKey of N-[7-iodo-5-(3-methoxyphenyl)-3-(2-phenylethyl)-2,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide?

The InChIKey is PGYHSUIDRNBBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23IN6O2/c1-35-20-11-5-9-18(15-20)25-29-22-21(13-12-17-7-3-2-4-8-17)30-31-23(22)24(27)33(25)32-26(34)19-10-6-14-28-16-19/h2-11,14-16,24H,12-13H2,1H3,(H,30,31)(H,32,34).

What are the key properties of N-[7-iodo-5-(3-methoxyphenyl)-3-(2-phenylethyl)-2,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide?

N-[7-iodo-5-(3-methoxyphenyl)-3-(2-phenylethyl)-2,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide has a molecular weight of 578.41 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-iodo-5-(3-methoxyphenyl)-3-(2-phenylethyl)-2,7-dihydropyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 45109926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).