6-(2-chloro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C21H15ClF3N5O3S — CID 171903068

IUPAC6-(2-chloro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5c4cnn5CC(F)(F)F)C(=O)C3S2)c1
InChIInChI=1S/C21H15ClF3N5O3S/c1-33-10-2-3-13(22)11(4-10)17-5-14-18(34-17)19(31)30(20(32)28-14)16-8-26-7-15-12(16)6-27-29(15)9-21(23,24)25/h2-8,14,18H,9H2,1H3,(H,28,32)
InChIKeyDQHVQHGASBQHOG-UHFFFAOYSA-N
MW509.90 g/mol
LogP4.24
Rot. Bonds4

About 6-(2-chloro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903068) has the molecular formula C21H15ClF3N5O3S and a molecular weight of 509.90 g/mol. Its IUPAC name is 6-(2-chloro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903068
Molecular FormulaC21H15ClF3N5O3S
Molecular Weight509.90 g/mol
Exact Mass509.05
IUPAC Name6-(2-chloro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5c4cnn5CC(F)(F)F)C(=O)C3S2)c1
InChIInChI=1S/C21H15ClF3N5O3S/c1-33-10-2-3-13(22)11(4-10)17-5-14-18(34-17)19(31)30(20(32)28-14)16-8-26-7-15-12(16)6-27-29(15)9-21(23,24)25/h2-8,14,18H,9H2,1H3,(H,28,32)
InChIKeyDQHVQHGASBQHOG-UHFFFAOYSA-N
XLogP4.24
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.90
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2-chloro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903068) is 6-(2-chloro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chloro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1ccc(Cl)c(C2=CC3NC(=O)N(c4cncc5c4cnn5CC(F)(F)F)C(=O)C3S2)c1.
What is the InChIKey of 6-(2-chloro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is DQHVQHGASBQHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O3S/c1-33-10-2-3-13(22)11(4-10)17-5-14-18(34-17)19(31)30(20(32)28-14)16-8-26-7-15-12(16)6-27-29(15)9-21(23,24)25/h2-8,14,18H,9H2,1H3,(H,28,32).
What are the key properties of 6-(2-chloro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 509.90 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-methoxyphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrazolo[3,4-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).