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

C27H27N9O4 — CID 146304879

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

4-[2-[4-[3-(hydroxymethyl)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 146304879) has the molecular formula C27H27N9O4 and a molecular weight of 541.57 g/mol. Its IUPAC name is 4-[2-[4-[3-(hydroxymethyl)azetidine-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-(hydroxymethyl)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 146304879
• Molecular Formula: C27H27N9O4
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.22
• IUPAC Name: 4-[2-[4-[3-(hydroxymethyl)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• SMILES: COc1cc(C(=O)N2CC(CO)C2)ccc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C27H27N9O4/c1-17(12-36-16-31-33-34-36)40-24-7-19(3-4-21(24)9-28)22-10-29-27(30-11-22)32-23-6-5-20(8-25(23)39-2)26(38)35-13-18(14-35)15-37/h3-8,10-11,16-18,37H,12-15H2,1-2H3,(H,29,30,32)/t17-/m0/s1
• InChIKey: IIACVDRWVLKPCH-KRWDZBQOSA-N
• XLogP: 2.29
• TPSA: 164.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3-(hydroxymethyl)azetidine-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-(hydroxymethyl)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (CID 146304879) is 4-[2-[4-[3-(hydroxymethyl)azetidine-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-(hydroxymethyl)azetidine-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-(hydroxymethyl)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is COc1cc(C(=O)N2CC(CO)C2)ccc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1.

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

The InChIKey is IIACVDRWVLKPCH-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H27N9O4/c1-17(12-36-16-31-33-34-36)40-24-7-19(3-4-21(24)9-28)22-10-29-27(30-11-22)32-23-6-5-20(8-25(23)39-2)26(38)35-13-18(14-35)15-37/h3-8,10-11,16-18,37H,12-15H2,1-2H3,(H,29,30,32)/t17-/m0/s1.

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

4-[2-[4-[3-(hydroxymethyl)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 541.57 g/mol, XLogP of 2.29, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[3-(hydroxymethyl)azetidine-1-carbonyl]-2-methoxyanilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 146304879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).