6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C21H25ClN6O2S — CID 137366362

About 6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 137366362) has the molecular formula C21H25ClN6O2S and a molecular weight of 460.99 g/mol. Its IUPAC name is 6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 137366362
• Molecular Formula: C21H25ClN6O2S
• Molecular Weight: 460.99 g/mol
• Exact Mass: 460.14
• IUPAC Name: 6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: CC1Cc2ncnc(C3CCCN(S(C)(=O)=O)C3)c2CN1c1cc(Cl)nc2[nH]ccc12
• InChI: InChI=1S/C21H25ClN6O2S/c1-13-8-17-16(11-28(13)18-9-19(22)26-21-15(18)5-6-23-21)20(25-12-24-17)14-4-3-7-27(10-14)31(2,29)30/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3,(H,23,26)
• InChIKey: GEOSOQZBRFIZQO-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.99
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 137366362) is 6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

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

The canonical SMILES for 6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CC1Cc2ncnc(C3CCCN(S(C)(=O)=O)C3)c2CN1c1cc(Cl)nc2[nH]ccc12.

What is the InChIKey of 6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The InChIKey is GEOSOQZBRFIZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2S/c1-13-8-17-16(11-28(13)18-9-19(22)26-21-15(18)5-6-23-21)20(25-12-24-17)14-4-3-7-27(10-14)31(2,29)30/h5-6,9,12-14H,3-4,7-8,10-11H2,1-2H3,(H,23,26).

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

6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 460.99 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 137366362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).