2-[1-(2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole

C19H16FN5O — CID 138023073

IUPAC2-[1-(2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole
SMILESFc1ccccc1-n1ncc2c(N3CC4C5C=CC(O5)C4C3)ncnc21
InChIInChI=1S/C19H16FN5O/c20-14-3-1-2-4-15(14)25-19-11(7-23-25)18(21-10-22-19)24-8-12-13(9-24)17-6-5-16(12)26-17/h1-7,10,12-13,16-17H,8-9H2
InChIKeyBVNLRPCJGXKFCW-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.34
Rot. Bonds2

About 2-[1-(2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole

2-[1-(2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole (PubChem CID 138023073) has the molecular formula C19H16FN5O and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole
PubChem CID138023073
Molecular FormulaC19H16FN5O
Molecular Weight349.37 g/mol
Exact Mass349.13
IUPAC Name2-[1-(2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole
SMILESFc1ccccc1-n1ncc2c(N3CC4C5C=CC(O5)C4C3)ncnc21
InChIInChI=1S/C19H16FN5O/c20-14-3-1-2-4-15(14)25-19-11(7-23-25)18(21-10-22-19)24-8-12-13(9-24)17-6-5-16(12)26-17/h1-7,10,12-13,16-17H,8-9H2
InChIKeyBVNLRPCJGXKFCW-UHFFFAOYSA-N
XLogP2.34
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidine
CID 110433726
1-[1-(2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-N-methyl-N-[(5-propan-2-yl-1,3-oxazol-2-yl)methyl]pyrrolidin-3-amine
CID 167758822
4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidine
CID 1280386
1-(2-methylphenyl)-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidine
CID 17017469
1-(2,5-difluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 123351984
(2R,6R)-4-[1-(4-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 866543
4-(3,5-dimethylpiperidin-1-yl)-1-phenylpyrazolo[5,4-d]pyrimidine
CID 3756032
1-[1-[1-(2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]-N-methylmethanesulfonamide
CID 166257268
1-(2-fluorophenyl)-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 110432056
(2S,6S)-4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 7205606
(2S,6S)-2,6-dimethyl-4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)morpholine
CID 7197181
2-(4-piperazin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)benzoic acid
CID 84818534

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole?
The IUPAC name of 2-[1-(2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole (CID 138023073) is 2-[1-(2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole.
What is the SMILES notation for 2-[1-(2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole?
The canonical SMILES for 2-[1-(2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole is Fc1ccccc1-n1ncc2c(N3CC4C5C=CC(O5)C4C3)ncnc21.
What is the InChIKey of 2-[1-(2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole?
The InChIKey is BVNLRPCJGXKFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O/c20-14-3-1-2-4-15(14)25-19-11(7-23-25)18(21-10-22-19)24-8-12-13(9-24)17-6-5-16(12)26-17/h1-7,10,12-13,16-17H,8-9H2.
What are the key properties of 2-[1-(2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole?
2-[1-(2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole has a molecular weight of 349.37 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-1,3,3a,4,7,7a-hexahydro-4,7-epoxyisoindole is sourced from PubChem (CID 138023073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).