2-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinazoline

C22H17FN4O2S — CID 141482236

IUPAC2-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinazoline
SMILESCC1(S(=O)(=O)n2cc(-c3ncc4ccccc4n3)c3cccnc32)C=C(F)C=CC1
InChIInChI=1S/C22H17FN4O2S/c1-22(10-4-7-16(23)12-22)30(28,29)27-14-18(17-8-5-11-24-21(17)27)20-25-13-15-6-2-3-9-19(15)26-20/h2-9,11-14H,10H2,1H3
InChIKeyKYEOCLACHWDHQA-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.40
Rot. Bonds3

About 2-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinazoline

2-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinazoline (PubChem CID 141482236) has the molecular formula C22H17FN4O2S and a molecular weight of 420.47 g/mol. Its IUPAC name is 2-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinazoline.

Molecular Properties

Compound Name2-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinazoline
PubChem CID141482236
Molecular FormulaC22H17FN4O2S
Molecular Weight420.47 g/mol
Exact Mass420.11
IUPAC Name2-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinazoline
SMILESCC1(S(=O)(=O)n2cc(-c3ncc4ccccc4n3)c3cccnc32)C=C(F)C=CC1
InChIInChI=1S/C22H17FN4O2S/c1-22(10-4-7-16(23)12-22)30(28,29)27-14-18(17-8-5-11-24-21(17)27)20-25-13-15-6-2-3-9-19(15)26-20/h2-9,11-14H,10H2,1H3
InChIKeyKYEOCLACHWDHQA-UHFFFAOYSA-N
XLogP4.40
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]quinazoline
CID 9207874
N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649109
1-(3-Fluorophenyl)sulfonyl-4-piperazin-1-ylpyrrolo[3,2-c]quinoline
CID 90469115
6-(Carbazol-9-ylmethyl)pteridine-2,4-diamine
CID 486244
2-(1-Methyl-1H-imidazo[4,5-c]pyridin-2-yl)quinoline
CID 621221
4-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]quinazoline
CID 9460093
4-(2-Methylpiperidin-1-yl)-2-pyridin-4-ylquinazoline
CID 659902
N,N-dimethyl-2-(3-pyridyl)quinazolin-4-amine
CID 3233437
2-Methyl-1-[[1-(2-methyl-2-phenylpropyl)sulfonylpiperidin-4-yl]methyl]imidazo[4,5-c]pyridine
CID 10574451
US10167270, Example 26
CID 25708371
4-(6-Phenylpyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223354
Cyclohexyl-[4-(1-methanesulfonyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]-amine
CID 44415979

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinazoline?
The IUPAC name of 2-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinazoline (CID 141482236) is 2-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinazoline.
What is the SMILES notation for 2-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinazoline?
The canonical SMILES for 2-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinazoline is CC1(S(=O)(=O)n2cc(-c3ncc4ccccc4n3)c3cccnc32)C=C(F)C=CC1.
What is the InChIKey of 2-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinazoline?
The InChIKey is KYEOCLACHWDHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O2S/c1-22(10-4-7-16(23)12-22)30(28,29)27-14-18(17-8-5-11-24-21(17)27)20-25-13-15-6-2-3-9-19(15)26-20/h2-9,11-14H,10H2,1H3.
What are the key properties of 2-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinazoline?
2-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinazoline has a molecular weight of 420.47 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]quinazoline is sourced from PubChem (CID 141482236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).