7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C21H25FN6O2S — CID 137366348

IUPAC7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCS(=O)(=O)N1CCC(c2ncnc3c2CN(c2ccnc4[nH]ccc24)C(CF)C3)CC1
InChIInChI=1S/C21H25FN6O2S/c1-31(29,30)27-8-4-14(5-9-27)20-17-12-28(15(11-22)10-18(17)25-13-26-20)19-3-7-24-21-16(19)2-6-23-21/h2-3,6-7,13-15H,4-5,8-12H2,1H3,(H,23,24)
InChIKeyXZWWRYAAERJTMQ-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.39
Rot. Bonds4

About 7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 137366348) has the molecular formula C21H25FN6O2S and a molecular weight of 444.54 g/mol. Its IUPAC name is 7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID137366348
Molecular FormulaC21H25FN6O2S
Molecular Weight444.54 g/mol
Exact Mass444.17
IUPAC Name7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCS(=O)(=O)N1CCC(c2ncnc3c2CN(c2ccnc4[nH]ccc24)C(CF)C3)CC1
InChIInChI=1S/C21H25FN6O2S/c1-31(29,30)27-8-4-14(5-9-27)20-17-12-28(15(11-22)10-18(17)25-13-26-20)19-3-7-24-21-16(19)2-6-23-21/h2-3,6-7,13-15H,4-5,8-12H2,1H3,(H,23,24)
InChIKeyXZWWRYAAERJTMQ-UHFFFAOYSA-N
XLogP2.39
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 137366348) is 7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CS(=O)(=O)N1CCC(c2ncnc3c2CN(c2ccnc4[nH]ccc24)C(CF)C3)CC1.
What is the InChIKey of 7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is XZWWRYAAERJTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2S/c1-31(29,30)27-8-4-14(5-9-27)20-17-12-28(15(11-22)10-18(17)25-13-26-20)19-3-7-24-21-16(19)2-6-23-21/h2-3,6-7,13-15H,4-5,8-12H2,1H3,(H,23,24).
What are the key properties of 7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 444.54 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 137366348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).