1-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C18H17F3N6O — CID 166259059

IUPAC1-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC=CCn1ncc2c(=O)[nH]c(Nc3ccc4c(c3)CN(CC(F)(F)F)C4)nc21
InChIInChI=1S/C18H17F3N6O/c1-2-5-27-15-14(7-22-27)16(28)25-17(24-15)23-13-4-3-11-8-26(9-12(11)6-13)10-18(19,20)21/h2-4,6-7H,1,5,8-10H2,(H2,23,24,25,28)
InChIKeyKMRYWWVXXZHTPT-UHFFFAOYSA-N
MW390.37 g/mol
LogP2.93
Rot. Bonds5

About 1-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 166259059) has the molecular formula C18H17F3N6O and a molecular weight of 390.37 g/mol. Its IUPAC name is 1-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID166259059
Molecular FormulaC18H17F3N6O
Molecular Weight390.37 g/mol
Exact Mass390.14
IUPAC Name1-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC=CCn1ncc2c(=O)[nH]c(Nc3ccc4c(c3)CN(CC(F)(F)F)C4)nc21
InChIInChI=1S/C18H17F3N6O/c1-2-5-27-15-14(7-22-27)16(28)25-17(24-15)23-13-4-3-11-8-26(9-12(11)6-13)10-18(19,20)21/h2-4,6-7H,1,5,8-10H2,(H2,23,24,25,28)
InChIKeyKMRYWWVXXZHTPT-UHFFFAOYSA-N
XLogP2.93
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 166259059) is 1-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is C=CCn1ncc2c(=O)[nH]c(Nc3ccc4c(c3)CN(CC(F)(F)F)C4)nc21.
What is the InChIKey of 1-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KMRYWWVXXZHTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O/c1-2-5-27-15-14(7-22-27)16(28)25-17(24-15)23-13-4-3-11-8-26(9-12(11)6-13)10-18(19,20)21/h2-4,6-7H,1,5,8-10H2,(H2,23,24,25,28).
What are the key properties of 1-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 390.37 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-6-[[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-5-yl]amino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 166259059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).