4-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methanesulfonamide

C23H30ClN7O2S — CID 142485698

About 4-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methanesulfonamide

4-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methanesulfonamide (PubChem CID 142485698) has the molecular formula C23H30ClN7O2S and a molecular weight of 504.06 g/mol. Its IUPAC name is 4-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methanesulfonamide.

Molecular Properties

• Compound Name: 4-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methanesulfonamide
• PubChem CID: 142485698
• Molecular Formula: C23H30ClN7O2S
• Molecular Weight: 504.06 g/mol
• Exact Mass: 503.19
• IUPAC Name: 4-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methanesulfonamide
• SMILES: CC1Cc2ncnc(N3C[C@@H]4CC[C@@H](C4)C3)c2CN1c1cc(Cl)nc2[nH]ccc12.CS(N)(=O)=O
• InChI: InChI=1S/C22H25ClN6.CH5NO2S/c1-13-6-18-17(11-29(13)19-8-20(23)27-21-16(19)4-5-24-21)22(26-12-25-18)28-9-14-2-3-15(7-14)10-28;1-5(2,3)4/h4-5,8,12-15H,2-3,6-7,9-11H2,1H3,(H,24,27);1H3,(H2,2,3,4)/t13?,14-,15+
• InChIKey: ZORWSWALWNQZAB-XZPOUAKSSA-N
• XLogP: 3.10
• TPSA: 121.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.06
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methanesulfonamide?

The IUPAC name of 4-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methanesulfonamide (CID 142485698) is 4-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methanesulfonamide.

What is the SMILES notation for 4-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methanesulfonamide?

The canonical SMILES for 4-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methanesulfonamide is CC1Cc2ncnc(N3C[C@@H]4CC[C@@H](C4)C3)c2CN1c1cc(Cl)nc2[nH]ccc12.CS(N)(=O)=O.

What is the InChIKey of 4-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methanesulfonamide?

The InChIKey is ZORWSWALWNQZAB-XZPOUAKSSA-N. The full InChI is InChI=1S/C22H25ClN6.CH5NO2S/c1-13-6-18-17(11-29(13)19-8-20(23)27-21-16(19)4-5-24-21)22(26-12-25-18)28-9-14-2-3-15(7-14)10-28;1-5(2,3)4/h4-5,8,12-15H,2-3,6-7,9-11H2,1H3,(H,24,27);1H3,(H2,2,3,4)/t13?,14-,15+;.

What are the key properties of 4-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methanesulfonamide?

4-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methanesulfonamide has a molecular weight of 504.06 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,5R)-3-azabicyclo[3.2.1]octan-3-yl]-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methanesulfonamide is sourced from PubChem (CID 142485698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).