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

C22H16ClF4N5O3S — CID 171903556

IUPAC6-(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
SMILESCOc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cnn(C)c24)C(=O)N3CC(F)(F)F)c(Cl)cc1F
InChIInChI=1S/C22H16ClF4N5O3S/c1-30-18-10(7-29-30)6-28-8-15(18)32-20(33)19-14(31(21(32)34)9-22(25,26)27)5-17(36-19)11-3-16(35-2)13(24)4-12(11)23/h3-8,14,19H,9H2,1-2H3
InChIKeyJTURXQQKCKURJB-UHFFFAOYSA-N
MW541.91 g/mol
LogP4.63
Rot. Bonds4

About 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

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 (PubChem CID 171903556) has the molecular formula C22H16ClF4N5O3S and a molecular weight of 541.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID171903556
Molecular FormulaC22H16ClF4N5O3S
Molecular Weight541.91 g/mol
Exact Mass541.06
IUPAC Name6-(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
SMILESCOc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cnn(C)c24)C(=O)N3CC(F)(F)F)c(Cl)cc1F
InChIInChI=1S/C22H16ClF4N5O3S/c1-30-18-10(7-29-30)6-28-8-15(18)32-20(33)19-14(31(21(32)34)9-22(25,26)27)5-17(36-19)11-3-16(35-2)13(24)4-12(11)23/h3-8,14,19H,9H2,1-2H3
InChIKeyJTURXQQKCKURJB-UHFFFAOYSA-N
XLogP4.63
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.91
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
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
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
7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]thieno[3,2-c]pyridine-2-carbonitrile
CID 171903527
6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170773078

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cnn(C)c24)C(=O)N3CC(F)(F)F)c(Cl)cc1F.
What is the InChIKey of 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?
The InChIKey is JTURXQQKCKURJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF4N5O3S/c1-30-18-10(7-29-30)6-28-8-15(18)32-20(33)19-14(31(21(32)34)9-22(25,26)27)5-17(36-19)11-3-16(35-2)13(24)4-12(11)23/h3-8,14,19H,9H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 541.91 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171903556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).