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

C22H21N5O2S — CID 137366327

IUPAC7-methyl-4-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCC1Cc2ncnc(-c3cccc(S(C)(=O)=O)c3)c2CN1c1ccnc2[nH]ccc12
InChIInChI=1S/C22H21N5O2S/c1-14-10-19-18(12-27(14)20-7-9-24-22-17(20)6-8-23-22)21(26-13-25-19)15-4-3-5-16(11-15)30(2,28)29/h3-9,11,13-14H,10,12H2,1-2H3,(H,23,24)
InChIKeyLDVIWPOXVDZZPN-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.37
Rot. Bonds3

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

7-methyl-4-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 137366327) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 7-methyl-4-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-methyl-4-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID137366327
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name7-methyl-4-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCC1Cc2ncnc(-c3cccc(S(C)(=O)=O)c3)c2CN1c1ccnc2[nH]ccc12
InChIInChI=1S/C22H21N5O2S/c1-14-10-19-18(12-27(14)20-7-9-24-22-17(20)6-8-23-22)21(26-13-25-19)15-4-3-5-16(11-15)30(2,28)29/h3-9,11,13-14H,10,12H2,1-2H3,(H,23,24)
InChIKeyLDVIWPOXVDZZPN-UHFFFAOYSA-N
XLogP3.37
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-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 7-methyl-4-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 137366327) is 7-methyl-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 7-methyl-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 7-methyl-4-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CC1Cc2ncnc(-c3cccc(S(C)(=O)=O)c3)c2CN1c1ccnc2[nH]ccc12.
What is the InChIKey of 7-methyl-4-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is LDVIWPOXVDZZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-14-10-19-18(12-27(14)20-7-9-24-22-17(20)6-8-23-22)21(26-13-25-19)15-4-3-5-16(11-15)30(2,28)29/h3-9,11,13-14H,10,12H2,1-2H3,(H,23,24).
What are the key properties of 7-methyl-4-(3-methylsulfonylphenyl)-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
7-methyl-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 419.51 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-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 137366327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).