5-cyclopropyl-2-[2-[3-[2-methoxy-4-(trifluoromethoxy)phenyl]prop-2-enyl]-4-pyridinyl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine

C30H29F3N6O2 — CID 123459091

About 5-cyclopropyl-2-[2-[3-[2-methoxy-4-(trifluoromethoxy)phenyl]prop-2-enyl]-4-pyridinyl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine

5-cyclopropyl-2-[2-[3-[2-methoxy-4-(trifluoromethoxy)phenyl]prop-2-enyl]-4-pyridinyl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine (PubChem CID 123459091) has the molecular formula C30H29F3N6O2 and a molecular weight of 562.60 g/mol. Its IUPAC name is 5-cyclopropyl-2-[2-[3-[2-methoxy-4-(trifluoromethoxy)phenyl]prop-2-enyl]-4-pyridinyl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 5-cyclopropyl-2-[2-[3-[2-methoxy-4-(trifluoromethoxy)phenyl]prop-2-enyl]-4-pyridinyl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
• PubChem CID: 123459091
• Molecular Formula: C30H29F3N6O2
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.23
• IUPAC Name: 5-cyclopropyl-2-[2-[3-[2-methoxy-4-(trifluoromethoxy)phenyl]prop-2-enyl]-4-pyridinyl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine
• SMILES: COc1cc(OC(F)(F)F)ccc1C=CCc1cc(-c2nc(N3CCNCC3)c3c(C4CC4)cncc3n2)ccn1
• InChI: InChI=1S/C30H29F3N6O2/c1-40-26-16-23(41-30(31,32)33)8-7-20(26)3-2-4-22-15-21(9-10-36-22)28-37-25-18-35-17-24(19-5-6-19)27(25)29(38-28)39-13-11-34-12-14-39/h2-3,7-10,15-19,34H,4-6,11-14H2,1H3
• InChIKey: BCFZPGRFYIEFMH-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 85.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.60
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-[2-[3-[2-methoxy-4-(trifluoromethoxy)phenyl]prop-2-enyl]-4-pyridinyl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?

The IUPAC name of 5-cyclopropyl-2-[2-[3-[2-methoxy-4-(trifluoromethoxy)phenyl]prop-2-enyl]-4-pyridinyl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine (CID 123459091) is 5-cyclopropyl-2-[2-[3-[2-methoxy-4-(trifluoromethoxy)phenyl]prop-2-enyl]-4-pyridinyl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine.

What is the SMILES notation for 5-cyclopropyl-2-[2-[3-[2-methoxy-4-(trifluoromethoxy)phenyl]prop-2-enyl]-4-pyridinyl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?

The canonical SMILES for 5-cyclopropyl-2-[2-[3-[2-methoxy-4-(trifluoromethoxy)phenyl]prop-2-enyl]-4-pyridinyl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine is COc1cc(OC(F)(F)F)ccc1C=CCc1cc(-c2nc(N3CCNCC3)c3c(C4CC4)cncc3n2)ccn1.

What is the InChIKey of 5-cyclopropyl-2-[2-[3-[2-methoxy-4-(trifluoromethoxy)phenyl]prop-2-enyl]-4-pyridinyl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?

The InChIKey is BCFZPGRFYIEFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N6O2/c1-40-26-16-23(41-30(31,32)33)8-7-20(26)3-2-4-22-15-21(9-10-36-22)28-37-25-18-35-17-24(19-5-6-19)27(25)29(38-28)39-13-11-34-12-14-39/h2-3,7-10,15-19,34H,4-6,11-14H2,1H3.

What are the key properties of 5-cyclopropyl-2-[2-[3-[2-methoxy-4-(trifluoromethoxy)phenyl]prop-2-enyl]-4-pyridinyl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine?

5-cyclopropyl-2-[2-[3-[2-methoxy-4-(trifluoromethoxy)phenyl]prop-2-enyl]-4-pyridinyl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine has a molecular weight of 562.60 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-2-[2-[3-[2-methoxy-4-(trifluoromethoxy)phenyl]prop-2-enyl]-4-pyridinyl]-4-piperazin-1-ylpyrido[3,4-d]pyrimidine is sourced from PubChem (CID 123459091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).