4-[(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

C22H25ClN6 — CID 142485688

About 4-[(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

4-[(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 (PubChem CID 142485688) has the molecular formula C22H25ClN6 and a molecular weight of 408.94 g/mol. Its IUPAC name is 4-[(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.

Molecular Properties

• Compound Name: 4-[(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
• PubChem CID: 142485688
• Molecular Formula: C22H25ClN6
• Molecular Weight: 408.94 g/mol
• Exact Mass: 408.18
• IUPAC Name: 4-[(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
• SMILES: CC1Cc2ncnc(N3CC4CC[C@H](C4)C3)c2CN1c1cc(Cl)nc2[nH]ccc12
• InChI: InChI=1S/C22H25ClN6/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/h4-5,8,12-15H,2-3,6-7,9-11H2,1H3,(H,24,27)/t13?,14-,15?/m1/s1
• InChIKey: JMXYYQOWFQDGQE-SHARSMKWSA-N
• XLogP: 4.19
• TPSA: 60.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.94
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(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?

The IUPAC name of 4-[(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 (CID 142485688) is 4-[(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.

What is the SMILES notation for 4-[(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?

The canonical SMILES for 4-[(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 is CC1Cc2ncnc(N3CC4CC[C@H](C4)C3)c2CN1c1cc(Cl)nc2[nH]ccc12.

What is the InChIKey of 4-[(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?

The InChIKey is JMXYYQOWFQDGQE-SHARSMKWSA-N. The full InChI is InChI=1S/C22H25ClN6/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/h4-5,8,12-15H,2-3,6-7,9-11H2,1H3,(H,24,27)/t13?,14-,15?/m1/s1.

What are the key properties of 4-[(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?

4-[(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 has a molecular weight of 408.94 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(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 is sourced from PubChem (CID 142485688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).