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

C21H19N5O2S — CID 137366553

IUPAC4-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCS(=O)(=O)c1cccc(-c2ncnc3c2CN(c2ccnc4[nH]ccc24)CC3)c1
InChIInChI=1S/C21H19N5O2S/c1-29(27,28)15-4-2-3-14(11-15)20-17-12-26(10-7-18(17)24-13-25-20)19-6-9-23-21-16(19)5-8-22-21/h2-6,8-9,11,13H,7,10,12H2,1H3,(H,22,23)
InChIKeyIGJQRMZPZKXMET-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.99
Rot. Bonds3

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

4-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 137366553) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID137366553
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name4-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCS(=O)(=O)c1cccc(-c2ncnc3c2CN(c2ccnc4[nH]ccc24)CC3)c1
InChIInChI=1S/C21H19N5O2S/c1-29(27,28)15-4-2-3-14(11-15)20-17-12-26(10-7-18(17)24-13-25-20)19-6-9-23-21-16(19)5-8-22-21/h2-6,8-9,11,13H,7,10,12H2,1H3,(H,22,23)
InChIKeyIGJQRMZPZKXMET-UHFFFAOYSA-N
XLogP2.99
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 4-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 137366553) is 4-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CS(=O)(=O)c1cccc(-c2ncnc3c2CN(c2ccnc4[nH]ccc24)CC3)c1.
What is the InChIKey of 4-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is IGJQRMZPZKXMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-29(27,28)15-4-2-3-14(11-15)20-17-12-26(10-7-18(17)24-13-25-20)19-6-9-23-21-16(19)5-8-22-21/h2-6,8-9,11,13H,7,10,12H2,1H3,(H,22,23).
What are the key properties of 4-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
4-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 405.48 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 137366553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).