2-[1-(3-cyclopropyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C41H50N6O2S — CID 141448896

IUPAC2-[1-(3-cyclopropyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCc1ccc(C(C)C)cc1N1CCc2nc(-c3ccnc4c3ccn4S(=O)(=O)C3(C)C=C(C4CC4)C=CC3)nc(N3CCCC(C)(C)C3)c2C1
InChIInChI=1S/C41H50N6O2S/c1-27(2)30-11-10-28(3)36(23-30)45-21-16-35-34(25-45)39(46-20-8-17-40(4,5)26-46)44-37(43-35)32-14-19-42-38-33(32)15-22-47(38)50(48,49)41(6)18-7-9-31(24-41)29-12-13-29/h7,9-11,14-15,19,22-24,27,29H,8,12-13,16-18,20-21,25-26H2,1-6H3
InChIKeyVANKTJXFZUPODZ-UHFFFAOYSA-N
MW690.96 g/mol
LogP8.35
Rot. Bonds7

About 2-[1-(3-cyclopropyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

2-[1-(3-cyclopropyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 141448896) has the molecular formula C41H50N6O2S and a molecular weight of 690.96 g/mol. Its IUPAC name is 2-[1-(3-cyclopropyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-[1-(3-cyclopropyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID141448896
Molecular FormulaC41H50N6O2S
Molecular Weight690.96 g/mol
Exact Mass690.37
IUPAC Name2-[1-(3-cyclopropyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCc1ccc(C(C)C)cc1N1CCc2nc(-c3ccnc4c3ccn4S(=O)(=O)C3(C)C=C(C4CC4)C=CC3)nc(N3CCCC(C)(C)C3)c2C1
InChIInChI=1S/C41H50N6O2S/c1-27(2)30-11-10-28(3)36(23-30)45-21-16-35-34(25-45)39(46-20-8-17-40(4,5)26-46)44-37(43-35)32-14-19-42-38-33(32)15-22-47(38)50(48,49)41(6)18-7-9-31(24-41)29-12-13-29/h7,9-11,14-15,19,22-24,27,29H,8,12-13,16-18,20-21,25-26H2,1-6H3
InChIKeyVANKTJXFZUPODZ-UHFFFAOYSA-N
XLogP8.35
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.96
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[1-(3-cyclopropyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-cyclopropyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 2-[1-(3-cyclopropyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 141448896) is 2-[1-(3-cyclopropyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2-[1-(3-cyclopropyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 2-[1-(3-cyclopropyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is Cc1ccc(C(C)C)cc1N1CCc2nc(-c3ccnc4c3ccn4S(=O)(=O)C3(C)C=C(C4CC4)C=CC3)nc(N3CCCC(C)(C)C3)c2C1.
What is the InChIKey of 2-[1-(3-cyclopropyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is VANKTJXFZUPODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N6O2S/c1-27(2)30-11-10-28(3)36(23-30)45-21-16-35-34(25-45)39(46-20-8-17-40(4,5)26-46)44-37(43-35)32-14-19-42-38-33(32)15-22-47(38)50(48,49)41(6)18-7-9-31(24-41)29-12-13-29/h7,9-11,14-15,19,22-24,27,29H,8,12-13,16-18,20-21,25-26H2,1-6H3.
What are the key properties of 2-[1-(3-cyclopropyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
2-[1-(3-cyclopropyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 690.96 g/mol, XLogP of 8.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyclopropyl-1-methylcyclohexa-2,4-dien-1-yl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-4-(3,3-dimethylpiperidin-1-yl)-6-(2-methyl-5-propan-2-ylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 141448896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).