5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxy-4-piperazin-1-ylphenyl)pyrimidin-2-amine

C25H27ClFN9O2 — CID 146304800

About 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxy-4-piperazin-1-ylphenyl)pyrimidin-2-amine

5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxy-4-piperazin-1-ylphenyl)pyrimidin-2-amine (PubChem CID 146304800) has the molecular formula C25H27ClFN9O2 and a molecular weight of 540.00 g/mol. Its IUPAC name is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxy-4-piperazin-1-ylphenyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxy-4-piperazin-1-ylphenyl)pyrimidin-2-amine
• PubChem CID: 146304800
• Molecular Formula: C25H27ClFN9O2
• Molecular Weight: 540.00 g/mol
• Exact Mass: 539.20
• IUPAC Name: 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxy-4-piperazin-1-ylphenyl)pyrimidin-2-amine
• SMILES: COc1cc(N2CCNCC2)c(F)cc1Nc1ncc(-c2ccc(Cl)c(OC(C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C25H27ClFN9O2/c1-16(14-36-15-31-33-34-36)38-23-9-17(3-4-19(23)26)18-12-29-25(30-13-18)32-21-10-20(27)22(11-24(21)37-2)35-7-5-28-6-8-35/h3-4,9-13,15-16,28H,5-8,14H2,1-2H3,(H,29,30,32)
• InChIKey: ZQGBNUHFHYGESA-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 115.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.00
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxy-4-piperazin-1-ylphenyl)pyrimidin-2-amine?

The IUPAC name of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxy-4-piperazin-1-ylphenyl)pyrimidin-2-amine (CID 146304800) is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxy-4-piperazin-1-ylphenyl)pyrimidin-2-amine.

What is the SMILES notation for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxy-4-piperazin-1-ylphenyl)pyrimidin-2-amine?

The canonical SMILES for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxy-4-piperazin-1-ylphenyl)pyrimidin-2-amine is COc1cc(N2CCNCC2)c(F)cc1Nc1ncc(-c2ccc(Cl)c(OC(C)Cn3cnnn3)c2)cn1.

What is the InChIKey of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxy-4-piperazin-1-ylphenyl)pyrimidin-2-amine?

The InChIKey is ZQGBNUHFHYGESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN9O2/c1-16(14-36-15-31-33-34-36)38-23-9-17(3-4-19(23)26)18-12-29-25(30-13-18)32-21-10-20(27)22(11-24(21)37-2)35-7-5-28-6-8-35/h3-4,9-13,15-16,28H,5-8,14H2,1-2H3,(H,29,30,32).

What are the key properties of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxy-4-piperazin-1-ylphenyl)pyrimidin-2-amine?

5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxy-4-piperazin-1-ylphenyl)pyrimidin-2-amine has a molecular weight of 540.00 g/mol, XLogP of 3.55, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxy-4-piperazin-1-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 146304800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).