3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C24H20ClFN6O3S — CID 171903504

IUPAC3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESCOc1cc(C2=CC3C(S2)C(=O)N(c2cncc4c(C)nn(C)c24)C(=O)N3CCC#N)c(Cl)cc1F
InChIInChI=1S/C24H20ClFN6O3S/c1-12-14-10-28-11-18(21(14)30(2)29-12)32-23(33)22-17(31(24(32)34)6-4-5-27)9-20(36-22)13-7-19(35-3)16(26)8-15(13)25/h7-11,17,22H,4,6H2,1-3H3
InChIKeyYAKLTNRKGSYREC-UHFFFAOYSA-N
MW526.98 g/mol
LogP4.29
Rot. Bonds5

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 171903504) has the molecular formula C24H20ClFN6O3S and a molecular weight of 526.98 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
PubChem CID171903504
Molecular FormulaC24H20ClFN6O3S
Molecular Weight526.98 g/mol
Exact Mass526.10
IUPAC Name3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
SMILESCOc1cc(C2=CC3C(S2)C(=O)N(c2cncc4c(C)nn(C)c24)C(=O)N3CCC#N)c(Cl)cc1F
InChIInChI=1S/C24H20ClFN6O3S/c1-12-14-10-28-11-18(21(14)30(2)29-12)32-23(33)22-17(31(24(32)34)6-4-5-27)9-20(36-22)13-7-19(35-3)16(26)8-15(13)25/h7-11,17,22H,4,6H2,1-3H3
InChIKeyYAKLTNRKGSYREC-UHFFFAOYSA-N
XLogP4.29
TPSA104.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.98
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile with MolForge

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Related Compounds

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethyl-2-methylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 171903482
4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]butanenitrile
CID 171903206
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(3-methyl-2H-pyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 171903312
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 171903466
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 171903540
2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-cyclopropylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile
CID 171903236
6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-1-(2,2,2-trifluoroethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
CID 171903556
2-[3-(5-chloro-3-pyridinyl)-1-(2-cyanoethyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-fluoro-4-methoxybenzonitrile
CID 171903410
6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methyl-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
CID 171903442
3-[6-(2-chloro-5-methoxy-3-pyridinyl)-3-(2,3-dimethylpyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 171903571
2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]-5-(trifluoromethyl)benzonitrile
CID 171903319
5-[3-chloro-2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-6-yl]phenyl]pyridine-3-carbonitrile
CID 171903476

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 171903504) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethylpyrazolo[4,3-c]pyridin-7-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-fluoro-5-methoxyphenyl)-3-(1,3-dimethylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The canonical SMILES for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4c(C)nn(C)c24)C(=O)N3CCC#N)c(Cl)cc1F.
What is the InChIKey of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
The InChIKey is YAKLTNRKGSYREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN6O3S/c1-12-14-10-28-11-18(21(14)30(2)29-12)32-23(33)22-17(31(24(32)34)6-4-5-27)9-20(36-22)13-7-19(35-3)16(26)8-15(13)25/h7-11,17,22H,4,6H2,1-3H3.
What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile?
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 526.98 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 171903504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).