6-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C21H18FN5O3S — CID 171903205

IUPAC6-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5cnn(C)c45)C(=O)C3S2)c(C)cc1F
InChIInChI=1S/C21H18FN5O3S/c1-10-4-13(22)16(30-3)5-12(10)17-6-14-19(31-17)20(28)27(21(29)25-14)15-9-23-7-11-8-24-26(2)18(11)15/h4-9,14,19H,1-3H3,(H,25,29)
InChIKeyMOKNCRCTWAZKSK-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.01
Rot. Bonds3

About 6-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903205) has the molecular formula C21H18FN5O3S and a molecular weight of 439.47 g/mol. Its IUPAC name is 6-(4-fluoro-5-methoxy-2-methylphenyl)-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-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903205
Molecular FormulaC21H18FN5O3S
Molecular Weight439.47 g/mol
Exact Mass439.11
IUPAC Name6-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5cnn(C)c45)C(=O)C3S2)c(C)cc1F
InChIInChI=1S/C21H18FN5O3S/c1-10-4-13(22)16(30-3)5-12(10)17-6-14-19(31-17)20(28)27(21(29)25-14)15-9-23-7-11-8-24-26(2)18(11)15/h4-9,14,19H,1-3H3,(H,25,29)
InChIKeyMOKNCRCTWAZKSK-UHFFFAOYSA-N
XLogP3.01
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(4-fluoro-5-methoxy-2-methylphenyl)-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-(4-fluoro-5-methoxy-2-methylphenyl)-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-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903205) is 6-(4-fluoro-5-methoxy-2-methylphenyl)-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-(4-fluoro-5-methoxy-2-methylphenyl)-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-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(C2=CC3NC(=O)N(c4cncc5cnn(C)c45)C(=O)C3S2)c(C)cc1F.
What is the InChIKey of 6-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is MOKNCRCTWAZKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3S/c1-10-4-13(22)16(30-3)5-12(10)17-6-14-19(31-17)20(28)27(21(29)25-14)15-9-23-7-11-8-24-26(2)18(11)15/h4-9,14,19H,1-3H3,(H,25,29).
What are the key properties of 6-(4-fluoro-5-methoxy-2-methylphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(4-fluoro-5-methoxy-2-methylphenyl)-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 439.47 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-5-methoxy-2-methylphenyl)-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 171903205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).