7-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C18H15F3N6O2 — CID 135674323

IUPAC7-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1)N1CCc2c(nc[nH]c2=O)C1
InChIInChI=1S/C18H15F3N6O2/c19-18(20,21)14-5-11(9-1-2-9)24-15-6-12(25-27(14)15)17(29)26-4-3-10-13(7-26)22-8-23-16(10)28/h5-6,8-9H,1-4,7H2,(H,22,23,28)
InChIKeyBJKDRXHITAKFOP-UHFFFAOYSA-N
MW404.35 g/mol
LogP1.91
Rot. Bonds2

About 7-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135674323) has the molecular formula C18H15F3N6O2 and a molecular weight of 404.35 g/mol. Its IUPAC name is 7-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135674323
Molecular FormulaC18H15F3N6O2
Molecular Weight404.35 g/mol
Exact Mass404.12
IUPAC Name7-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=C(c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1)N1CCc2c(nc[nH]c2=O)C1
InChIInChI=1S/C18H15F3N6O2/c19-18(20,21)14-5-11(9-1-2-9)24-15-6-12(25-27(14)15)17(29)26-4-3-10-13(7-26)22-8-23-16(10)28/h5-6,8-9H,1-4,7H2,(H,22,23,28)
InChIKeyBJKDRXHITAKFOP-UHFFFAOYSA-N
XLogP1.91
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135674323) is 7-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=C(c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1)N1CCc2c(nc[nH]c2=O)C1.
What is the InChIKey of 7-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BJKDRXHITAKFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N6O2/c19-18(20,21)14-5-11(9-1-2-9)24-15-6-12(25-27(14)15)17(29)26-4-3-10-13(7-26)22-8-23-16(10)28/h5-6,8-9H,1-4,7H2,(H,22,23,28).
What are the key properties of 7-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 404.35 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135674323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).