6-(2-chloro-4-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C19H13ClFN5O2S — CID 171903210

IUPAC6-(2-chloro-4-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCn1ncc2cncc(N3C(=O)NC4C=C(c5ccc(F)cc5Cl)SC4C3=O)c21
InChIInChI=1S/C19H13ClFN5O2S/c1-25-16-9(7-23-25)6-22-8-14(16)26-18(27)17-13(24-19(26)28)5-15(29-17)11-3-2-10(21)4-12(11)20/h2-8,13,17H,1H3,(H,24,28)
InChIKeyPABXQAIIQANEDP-UHFFFAOYSA-N
MW429.86 g/mol
LogP3.34
Rot. Bonds2

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

6-(2-chloro-4-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903210) has the molecular formula C19H13ClFN5O2S and a molecular weight of 429.86 g/mol. Its IUPAC name is 6-(2-chloro-4-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-4-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903210
Molecular FormulaC19H13ClFN5O2S
Molecular Weight429.86 g/mol
Exact Mass429.05
IUPAC Name6-(2-chloro-4-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCn1ncc2cncc(N3C(=O)NC4C=C(c5ccc(F)cc5Cl)SC4C3=O)c21
InChIInChI=1S/C19H13ClFN5O2S/c1-25-16-9(7-23-25)6-22-8-14(16)26-18(27)17-13(24-19(26)28)5-15(29-17)11-3-2-10(21)4-12(11)20/h2-8,13,17H,1H3,(H,24,28)
InChIKeyPABXQAIIQANEDP-UHFFFAOYSA-N
XLogP3.34
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.86
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(2-chloro-4-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-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-4-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-4-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903210) is 6-(2-chloro-4-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chloro-4-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-4-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is Cn1ncc2cncc(N3C(=O)NC4C=C(c5ccc(F)cc5Cl)SC4C3=O)c21.
What is the InChIKey of 6-(2-chloro-4-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is PABXQAIIQANEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN5O2S/c1-25-16-9(7-23-25)6-22-8-14(16)26-18(27)17-13(24-19(26)28)5-15(29-17)11-3-2-10(21)4-12(11)20/h2-8,13,17H,1H3,(H,24,28).
What are the key properties of 6-(2-chloro-4-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-4-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 429.86 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).