[1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]-imino-methyl-oxo-λ6-sulfane;(7R)-6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(1-methylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(5H-cyclopenta[c]pyridin-1-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;sulfur dioxide

C65H79ClN16O5S3 — CID 157167472

About [1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]-imino-methyl-oxo-λ6-sulfane;(7R)-6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(1-methylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(5H-cyclopenta[c]pyridin-1-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;sulfur dioxide

[1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]-imino-methyl-oxo-λ6-sulfane;(7R)-6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(1-methylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(5H-cyclopenta[c]pyridin-1-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;sulfur dioxide (PubChem CID 157167472) has the molecular formula C65H79ClN16O5S3 and a molecular weight of 1296.11 g/mol. Its IUPAC name is [1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]-imino-methyl-oxo-λ6-sulfane;(7R)-6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(1-methylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(5H-cyclopenta[c]pyridin-1-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;sulfur dioxide.

Molecular Properties

• Compound Name: [1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]-imino-methyl-oxo-λ6-sulfane;(7R)-6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(1-methylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(5H-cyclopenta[c]pyridin-1-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;sulfur dioxide
• PubChem CID: 157167472
• Molecular Formula: C65H79ClN16O5S3
• Molecular Weight: 1296.11 g/mol
• Exact Mass: 1294.53
• IUPAC Name: [1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]-imino-methyl-oxo-λ6-sulfane;(7R)-6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(1-methylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(5H-cyclopenta[c]pyridin-1-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;sulfur dioxide
• SMILES: C[C@@H]1Cc2ncnc(C3CCN(C)C3)c2CN1c1ccnc2c1C=CC2.C[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1nccc2c1C=CC2.O=S=O.[H]N=S(C)(=O)C1CCN(c2ncnc3c2CN(c2cc(Cl)nc4c2C=CC4)[C@H](C)C3)CC1
• InChI: InChI=1S/C22H27ClN6OS.C22H27N5O2S.C21H25N5.O2S/c1-14-10-19-17(12-29(14)20-11-21(23)27-18-5-3-4-16(18)20)22(26-13-25-19)28-8-6-15(7-9-28)31(2,24)30;1-15-12-20-19(13-27(15)22-18-5-3-4-16(18)6-9-23-22)21(25-14-24-20)17-7-10-26(11-8-17)30(2,28)29;1-14-10-19-17(21(24-13-23-19)15-7-9-25(2)11-15)12-26(14)20-6-8-22-18-5-3-4-16(18)20;1-3-2/h3-4,11,13-15,24H,5-10,12H2,1-2H3;3,5-6,9,14-15,17H,4,7-8,10-13H2,1-2H3;3-4,6,8,13-15H,5,7,9-12H2,1-2H3;/t14-,31?;15-;14-,15?;/m111./s1
• InChIKey: ANBRZUGZOBIDGV-LDAGIGSSSA-N
• XLogP: 8.36
• TPSA: 244.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.11
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]-imino-methyl-oxo-λ6-sulfane;(7R)-6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(1-methylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(5H-cyclopenta[c]pyridin-1-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;sulfur dioxide?

The IUPAC name of [1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]-imino-methyl-oxo-λ6-sulfane;(7R)-6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(1-methylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(5H-cyclopenta[c]pyridin-1-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;sulfur dioxide (CID 157167472) is [1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]-imino-methyl-oxo-λ6-sulfane;(7R)-6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(1-methylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(5H-cyclopenta[c]pyridin-1-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;sulfur dioxide.

What is the SMILES notation for [1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]-imino-methyl-oxo-λ6-sulfane;(7R)-6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(1-methylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(5H-cyclopenta[c]pyridin-1-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;sulfur dioxide?

The canonical SMILES for [1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]-imino-methyl-oxo-λ6-sulfane;(7R)-6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(1-methylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(5H-cyclopenta[c]pyridin-1-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;sulfur dioxide is C[C@@H]1Cc2ncnc(C3CCN(C)C3)c2CN1c1ccnc2c1C=CC2.C[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1nccc2c1C=CC2.O=S=O.[H]N=S(C)(=O)C1CCN(c2ncnc3c2CN(c2cc(Cl)nc4c2C=CC4)[C@H](C)C3)CC1.

What is the InChIKey of [1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]-imino-methyl-oxo-λ6-sulfane;(7R)-6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(1-methylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(5H-cyclopenta[c]pyridin-1-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;sulfur dioxide?

The InChIKey is ANBRZUGZOBIDGV-LDAGIGSSSA-N. The full InChI is InChI=1S/C22H27ClN6OS.C22H27N5O2S.C21H25N5.O2S/c1-14-10-19-17(12-29(14)20-11-21(23)27-18-5-3-4-16(18)20)22(26-13-25-19)28-8-6-15(7-9-28)31(2,24)30;1-15-12-20-19(13-27(15)22-18-5-3-4-16(18)6-9-23-22)21(25-14-24-20)17-7-10-26(11-8-17)30(2,28)29;1-14-10-19-17(21(24-13-23-19)15-7-9-25(2)11-15)12-26(14)20-6-8-22-18-5-3-4-16(18)20;1-3-2/h3-4,11,13-15,24H,5-10,12H2,1-2H3;3,5-6,9,14-15,17H,4,7-8,10-13H2,1-2H3;3-4,6,8,13-15H,5,7,9-12H2,1-2H3;/t14-,31?;15-;14-,15?;/m111./s1.

What are the key properties of [1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]-imino-methyl-oxo-λ6-sulfane;(7R)-6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(1-methylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(5H-cyclopenta[c]pyridin-1-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;sulfur dioxide?

[1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]-imino-methyl-oxo-λ6-sulfane;(7R)-6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(1-methylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(5H-cyclopenta[c]pyridin-1-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;sulfur dioxide has a molecular weight of 1296.11 g/mol, XLogP of 8.36, 8 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]-imino-methyl-oxo-λ6-sulfane;(7R)-6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(1-methylpyrrolidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(5H-cyclopenta[c]pyridin-1-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;sulfur dioxide is sourced from PubChem (CID 157167472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).