3-[6-(2-chloro-4-fluorophenyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C23H18ClFN6O2S — CID 171903341

IUPAC3-[6-(2-chloro-4-fluorophenyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESCc1c2c(N3C(=O)C4SC(c5ccc(F)cc5Cl)=CC4N(CCC#N)C3=O)cncc2nn1C
InChIInChI=1S/C23H18ClFN6O2S/c1-12-20-16(28-29(12)2)10-27-11-18(20)31-22(32)21-17(30(23(31)33)7-3-6-26)9-19(34-21)14-5-4-13(25)8-15(14)24/h4-5,8-11,17,21H,3,7H2,1-2H3
InChIKeyQLBOJZJPKLBOQG-UHFFFAOYSA-N
MW496.96 g/mol
LogP4.28
Rot. Bonds4

About 3-[6-(2-chloro-4-fluorophenyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chloro-4-fluorophenyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903341) has the molecular formula C23H18ClFN6O2S and a molecular weight of 496.96 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluorophenyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(2-chloro-4-fluorophenyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
PubChem CID171903341
Molecular FormulaC23H18ClFN6O2S
Molecular Weight496.96 g/mol
Exact Mass496.09
IUPAC Name3-[6-(2-chloro-4-fluorophenyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESCc1c2c(N3C(=O)C4SC(c5ccc(F)cc5Cl)=CC4N(CCC#N)C3=O)cncc2nn1C
InChIInChI=1S/C23H18ClFN6O2S/c1-12-20-16(28-29(12)2)10-27-11-18(20)31-22(32)21-17(30(23(31)33)7-3-6-26)9-19(34-21)14-5-4-13(25)8-15(14)24/h4-5,8-11,17,21H,3,7H2,1-2H3
InChIKeyQLBOJZJPKLBOQG-UHFFFAOYSA-N
XLogP4.28
TPSA95.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.96
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[6-(2-chloro-4-fluorophenyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile with MolForge

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Related Compounds

CID 171902868
CID 171902868
CID 171903061
CID 171903061
CID 171903063
CID 171903063
CID 171903065
CID 171903065
CID 171903093
CID 171903093
CID 171903210
CID 171903210
CID 171903211
CID 171903211
CID 171903212
CID 171903212
CID 171903244
CID 171903244
CID 171903313
CID 171903313
CID 171903315
CID 171903315
CID 171903317
CID 171903317

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluorophenyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[6-(2-chloro-4-fluorophenyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903341) is 3-[6-(2-chloro-4-fluorophenyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[6-(2-chloro-4-fluorophenyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-(2-chloro-4-fluorophenyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is Cc1c2c(N3C(=O)C4SC(c5ccc(F)cc5Cl)=CC4N(CCC#N)C3=O)cncc2nn1C.
What is the InChIKey of 3-[6-(2-chloro-4-fluorophenyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is QLBOJZJPKLBOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN6O2S/c1-12-20-16(28-29(12)2)10-27-11-18(20)31-22(32)21-17(30(23(31)33)7-3-6-26)9-19(34-21)14-5-4-13(25)8-15(14)24/h4-5,8-11,17,21H,3,7H2,1-2H3.
What are the key properties of 3-[6-(2-chloro-4-fluorophenyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
3-[6-(2-chloro-4-fluorophenyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 496.96 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-chloro-4-fluorophenyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).