4-[2-[2-methoxy-5-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile

C28H29N9O3 — CID 151946423

About 4-[2-[2-methoxy-5-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile

4-[2-[2-methoxy-5-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (PubChem CID 151946423) has the molecular formula C28H29N9O3 and a molecular weight of 539.60 g/mol. Its IUPAC name is 4-[2-[2-methoxy-5-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[2-methoxy-5-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• PubChem CID: 151946423
• Molecular Formula: C28H29N9O3
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.24
• IUPAC Name: 4-[2-[2-methoxy-5-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile
• SMILES: COc1ccc(C(=O)N2CCCCC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C28H29N9O3/c1-19(17-37-18-32-34-35-37)40-26-13-20(6-7-22(26)14-29)23-15-30-28(31-16-23)33-24-12-21(8-9-25(24)39-2)27(38)36-10-4-3-5-11-36/h6-9,12-13,15-16,18-19H,3-5,10-11,17H2,1-2H3,(H,30,31,33)/t19-/m0/s1
• InChIKey: TVSZBAXFPVXZPL-IBGZPJMESA-N
• XLogP: 3.85
• TPSA: 143.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methoxy-5-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The IUPAC name of 4-[2-[2-methoxy-5-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile (CID 151946423) is 4-[2-[2-methoxy-5-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile.

What is the SMILES notation for 4-[2-[2-methoxy-5-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The canonical SMILES for 4-[2-[2-methoxy-5-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is COc1ccc(C(=O)N2CCCCC2)cc1Nc1ncc(-c2ccc(C#N)c(O[C@@H](C)Cn3cnnn3)c2)cn1.

What is the InChIKey of 4-[2-[2-methoxy-5-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

The InChIKey is TVSZBAXFPVXZPL-IBGZPJMESA-N. The full InChI is InChI=1S/C28H29N9O3/c1-19(17-37-18-32-34-35-37)40-26-13-20(6-7-22(26)14-29)23-15-30-28(31-16-23)33-24-12-21(8-9-25(24)39-2)27(38)36-10-4-3-5-11-36/h6-9,12-13,15-16,18-19H,3-5,10-11,17H2,1-2H3,(H,30,31,33)/t19-/m0/s1.

What are the key properties of 4-[2-[2-methoxy-5-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile?

4-[2-[2-methoxy-5-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile has a molecular weight of 539.60 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-methoxy-5-(piperidine-1-carbonyl)anilino]pyrimidin-5-yl]-2-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 151946423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).