2-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline

C22H18F3N5 — CID 171989355

IUPAC2-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
SMILESCn1ncc2c(N3CCc4ccccc4C3)nc(-c3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C22H18F3N5/c1-29-20-18(12-26-29)21(30-10-9-14-5-2-3-6-16(14)13-30)28-19(27-20)15-7-4-8-17(11-15)22(23,24)25/h2-8,11-12H,9-10,13H2,1H3
InChIKeyFCIYVJSIPOHGNK-UHFFFAOYSA-N
MW409.42 g/mol
LogP4.61
Rot. Bonds2

About 2-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline

2-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 171989355) has the molecular formula C22H18F3N5 and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID171989355
Molecular FormulaC22H18F3N5
Molecular Weight409.42 g/mol
Exact Mass409.15
IUPAC Name2-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
SMILESCn1ncc2c(N3CCc4ccccc4C3)nc(-c3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C22H18F3N5/c1-29-20-18(12-26-29)21(30-10-9-14-5-2-3-6-16(14)13-30)28-19(27-20)15-7-4-8-17(11-15)22(23,24)25/h2-8,11-12H,9-10,13H2,1H3
InChIKeyFCIYVJSIPOHGNK-UHFFFAOYSA-N
XLogP4.61
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline (CID 171989355) is 2-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline is Cn1ncc2c(N3CCc4ccccc4C3)nc(-c3cccc(C(F)(F)F)c3)nc21.
What is the InChIKey of 2-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is FCIYVJSIPOHGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5/c1-29-20-18(12-26-29)21(30-10-9-14-5-2-3-6-16(14)13-30)28-19(27-20)15-7-4-8-17(11-15)22(23,24)25/h2-8,11-12H,9-10,13H2,1H3.
What are the key properties of 2-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
2-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 409.42 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-6-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 171989355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).