3-(3,4-dihydro-2H-pyran-6-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C27H22N4O2 — CID 134307416

IUPAC3-(3,4-dihydro-2H-pyran-6-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(C3=CCCCO3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc2ncccc2c1
InChIInChI=1S/C27H22N4O2/c1-17-23(20-12-13-21-19(16-20)10-7-14-28-21)27(32)31-26(29-17)24(22-11-5-6-15-33-22)25(30-31)18-8-3-2-4-9-18/h2-4,7-14,16,30H,5-6,15H2,1H3
InChIKeyKFZROGAKTTYSTL-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.36
Rot. Bonds3

About 3-(3,4-dihydro-2H-pyran-6-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(3,4-dihydro-2H-pyran-6-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 134307416) has the molecular formula C27H22N4O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-pyran-6-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-pyran-6-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID134307416
Molecular FormulaC27H22N4O2
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC Name3-(3,4-dihydro-2H-pyran-6-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2c(C3=CCCCO3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc2ncccc2c1
InChIInChI=1S/C27H22N4O2/c1-17-23(20-12-13-21-19(16-20)10-7-14-28-21)27(32)31-26(29-17)24(22-11-5-6-15-33-22)25(30-31)18-8-3-2-4-9-18/h2-4,7-14,16,30H,5-6,15H2,1H3
InChIKeyKFZROGAKTTYSTL-UHFFFAOYSA-N
XLogP5.36
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-pyran-6-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(3,4-dihydro-2H-pyran-6-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 134307416) is 3-(3,4-dihydro-2H-pyran-6-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(3,4-dihydro-2H-pyran-6-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(3,4-dihydro-2H-pyran-6-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2c(C3=CCCCO3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc2ncccc2c1.
What is the InChIKey of 3-(3,4-dihydro-2H-pyran-6-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KFZROGAKTTYSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O2/c1-17-23(20-12-13-21-19(16-20)10-7-14-28-21)27(32)31-26(29-17)24(22-11-5-6-15-33-22)25(30-31)18-8-3-2-4-9-18/h2-4,7-14,16,30H,5-6,15H2,1H3.
What are the key properties of 3-(3,4-dihydro-2H-pyran-6-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(3,4-dihydro-2H-pyran-6-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 434.50 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-pyran-6-yl)-5-methyl-2-phenyl-6-quinolin-6-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134307416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).