3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(3-methoxypropyl)-N-methylbenzamide

C28H31N9O4 — CID 146305522

About 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(3-methoxypropyl)-N-methylbenzamide

3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(3-methoxypropyl)-N-methylbenzamide (PubChem CID 146305522) has the molecular formula C28H31N9O4 and a molecular weight of 557.62 g/mol. Its IUPAC name is 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(3-methoxypropyl)-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(3-methoxypropyl)-N-methylbenzamide
• PubChem CID: 146305522
• Molecular Formula: C28H31N9O4
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.25
• IUPAC Name: 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(3-methoxypropyl)-N-methylbenzamide
• SMILES: COCCCN(C)C(=O)c1ccc(OC)c(Nc2ncc(-c3ccc(C#N)c(OC(C)Cn4cnnn4)c3)cn2)c1
• InChI: InChI=1S/C28H31N9O4/c1-19(17-37-18-32-34-35-37)41-26-13-20(6-7-22(26)14-29)23-15-30-28(31-16-23)33-24-12-21(8-9-25(24)40-4)27(38)36(2)10-5-11-39-3/h6-9,12-13,15-16,18-19H,5,10-11,17H2,1-4H3,(H,30,31,33)
• InChIKey: XGYBKJGUFGBWHB-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 153.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(3-methoxypropyl)-N-methylbenzamide?

The IUPAC name of 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(3-methoxypropyl)-N-methylbenzamide (CID 146305522) is 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(3-methoxypropyl)-N-methylbenzamide.

What is the SMILES notation for 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(3-methoxypropyl)-N-methylbenzamide?

The canonical SMILES for 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(3-methoxypropyl)-N-methylbenzamide is COCCCN(C)C(=O)c1ccc(OC)c(Nc2ncc(-c3ccc(C#N)c(OC(C)Cn4cnnn4)c3)cn2)c1.

What is the InChIKey of 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(3-methoxypropyl)-N-methylbenzamide?

The InChIKey is XGYBKJGUFGBWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O4/c1-19(17-37-18-32-34-35-37)41-26-13-20(6-7-22(26)14-29)23-15-30-28(31-16-23)33-24-12-21(8-9-25(24)40-4)27(38)36(2)10-5-11-39-3/h6-9,12-13,15-16,18-19H,5,10-11,17H2,1-4H3,(H,30,31,33).

What are the key properties of 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(3-methoxypropyl)-N-methylbenzamide?

3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(3-methoxypropyl)-N-methylbenzamide has a molecular weight of 557.62 g/mol, XLogP of 3.33, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[4-cyano-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]pyrimidin-2-yl]amino]-4-methoxy-N-(3-methoxypropyl)-N-methylbenzamide is sourced from PubChem (CID 146305522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).