2-[1-(3-chloro-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

C38H45ClN6O2S — CID 141448869

About 2-[1-(3-chloro-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-chloro-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 141448869) has the molecular formula C38H45ClN6O2S and a molecular weight of 685.34 g/mol. Its IUPAC name is 2-[1-(3-chloro-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 Name: 2-[1-(3-chloro-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: 141448869
• Molecular Formula: C38H45ClN6O2S
• Molecular Weight: 685.34 g/mol
• Exact Mass: 684.30
• IUPAC Name: 2-[1-(3-chloro-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
• SMILES: Cc1ccc(C(C)C)cc1N1CCc2nc(-c3ccnc4c3ccn4S(=O)(=O)C3(C)C=C(Cl)C=CC3)nc(N3CCCC(C)(C)C3)c2C1
• InChI: InChI=1S/C38H45ClN6O2S/c1-25(2)27-11-10-26(3)33(21-27)43-19-14-32-31(23-43)36(44-18-8-15-37(4,5)24-44)42-34(41-32)29-12-17-40-35-30(29)13-20-45(35)48(46,47)38(6)16-7-9-28(39)22-38/h7,9-13,17,20-22,25H,8,14-16,18-19,23-24H2,1-6H3
• InChIKey: RYOIUDOFQKIKOD-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 84.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.34
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-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-chloro-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 141448869) is 2-[1-(3-chloro-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-chloro-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-chloro-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(Cl)C=CC3)nc(N3CCCC(C)(C)C3)c2C1.

What is the InChIKey of 2-[1-(3-chloro-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 RYOIUDOFQKIKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45ClN6O2S/c1-25(2)27-11-10-26(3)33(21-27)43-19-14-32-31(23-43)36(44-18-8-15-37(4,5)24-44)42-34(41-32)29-12-17-40-35-30(29)13-20-45(35)48(46,47)38(6)16-7-9-28(39)22-38/h7,9-13,17,20-22,25H,8,14-16,18-19,23-24H2,1-6H3.

What are the key properties of 2-[1-(3-chloro-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-chloro-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 685.34 g/mol, XLogP of 8.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-chloro-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 141448869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).