4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile

C26H25N9O4 — CID 146305447

About 4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile

4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 146305447) has the molecular formula C26H25N9O4 and a molecular weight of 527.55 g/mol. Its IUPAC name is 4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 146305447
• Molecular Formula: C26H25N9O4
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.20
• IUPAC Name: 4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• SMILES: COc1cc(C(=O)N2CC(O)C2)ccc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C26H25N9O4/c1-16(12-35-15-30-32-33-35)39-23-7-17(3-4-19(23)9-27)20-10-28-26(29-11-20)31-22-6-5-18(8-24(22)38-2)25(37)34-13-21(36)14-34/h3-8,10-11,15-16,21,36H,12-14H2,1-2H3,(H,28,29,31)/t16-/m0/s1
• InChIKey: JUQSBOSFCBMAJA-INIZCTEOSA-N
• XLogP: 2.04
• TPSA: 164.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The IUPAC name of 4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (CID 146305447) is 4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

What is the SMILES notation for 4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The canonical SMILES for 4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is COc1cc(C(=O)N2CC(O)C2)ccc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1.

What is the InChIKey of 4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The InChIKey is JUQSBOSFCBMAJA-INIZCTEOSA-N. The full InChI is InChI=1S/C26H25N9O4/c1-16(12-35-15-30-32-33-35)39-23-7-17(3-4-19(23)9-27)20-10-28-26(29-11-20)31-22-6-5-18(8-24(22)38-2)25(37)34-13-21(36)14-34/h3-8,10-11,15-16,21,36H,12-14H2,1-2H3,(H,28,29,31)/t16-/m0/s1.

What are the key properties of 4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 527.55 g/mol, XLogP of 2.04, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(3-hydroxyazetidine-1-carbonyl)-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 146305447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).