tert-butyl 4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C28H27F3N6O2 — CID 169130287

About tert-butyl 4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 169130287) has the molecular formula C28H27F3N6O2 and a molecular weight of 536.56 g/mol. Its IUPAC name is tert-butyl 4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 169130287
• Molecular Formula: C28H27F3N6O2
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.21
• IUPAC Name: tert-butyl 4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c(nc(-c3ccc(C(F)(F)F)cc3)nc2-c2ccn(Cc3cccnc3)n2)C1
• InChI: InChI=1S/C28H27F3N6O2/c1-27(2,3)39-26(38)36-13-10-21-23(17-36)33-25(19-6-8-20(9-7-19)28(29,30)31)34-24(21)22-11-14-37(35-22)16-18-5-4-12-32-15-18/h4-9,11-12,14-15H,10,13,16-17H2,1-3H3
• InChIKey: QRYAOAQEYZVUML-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 86.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of tert-butyl 4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 169130287) is tert-butyl 4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for tert-butyl 4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(nc(-c3ccc(C(F)(F)F)cc3)nc2-c2ccn(Cc3cccnc3)n2)C1.

What is the InChIKey of tert-butyl 4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is QRYAOAQEYZVUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2/c1-27(2,3)39-26(38)36-13-10-21-23(17-36)33-25(19-6-8-20(9-7-19)28(29,30)31)34-24(21)22-11-14-37(35-22)16-18-5-4-12-32-15-18/h4-9,11-12,14-15H,10,13,16-17H2,1-3H3.

What are the key properties of tert-butyl 4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

tert-butyl 4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 536.56 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 169130287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).