4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile

C27H29N9O2 — CID 146304801

About 4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile

4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile (PubChem CID 146304801) has the molecular formula C27H29N9O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
• PubChem CID: 146304801
• Molecular Formula: C27H29N9O2
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.24
• IUPAC Name: 4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile
• SMILES: COc1cc(N2CCCCC2)ccc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C27H29N9O2/c1-19(17-36-18-31-33-34-36)38-25-12-20(6-7-21(25)14-28)22-15-29-27(30-16-22)32-24-9-8-23(13-26(24)37-2)35-10-4-3-5-11-35/h6-9,12-13,15-16,18-19H,3-5,10-11,17H2,1-2H3,(H,29,30,32)
• InChIKey: GIDGRQZPZYGOQB-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 126.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?

The IUPAC name of 4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile (CID 146304801) is 4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile.

What is the SMILES notation for 4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?

The canonical SMILES for 4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile is COc1cc(N2CCCCC2)ccc1Nc1ncc(-c2ccc(C#N)c(OC(C)Cn3cnnn3)c2)cn1.

What is the InChIKey of 4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?

The InChIKey is GIDGRQZPZYGOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O2/c1-19(17-36-18-31-33-34-36)38-25-12-20(6-7-21(25)14-28)22-15-29-27(30-16-22)32-24-9-8-23(13-26(24)37-2)35-10-4-3-5-11-35/h6-9,12-13,15-16,18-19H,3-5,10-11,17H2,1-2H3,(H,29,30,32).

What are the key properties of 4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile?

4-[2-(2-methoxy-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile has a molecular weight of 511.59 g/mol, XLogP of 4.21, 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-4-piperidin-1-ylanilino)pyrimidin-5-yl]-2-[1-(tetrazol-1-yl)propan-2-yloxy]benzonitrile is sourced from PubChem (CID 146304801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).