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

C19H21ClN6 — CID 142485669

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

6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 142485669) has the molecular formula C19H21ClN6 and a molecular weight of 368.87 g/mol. Its IUPAC name is 6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-pyrrolidin-1-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-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 142485669
• Molecular Formula: C19H21ClN6
• Molecular Weight: 368.87 g/mol
• Exact Mass: 368.15
• IUPAC Name: 6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: CC1Cc2ncnc(N3CCCC3)c2CN1c1cc(Cl)nc2[nH]ccc12
• InChI: InChI=1S/C19H21ClN6/c1-12-8-15-14(19(23-11-22-15)25-6-2-3-7-25)10-26(12)16-9-17(20)24-18-13(16)4-5-21-18/h4-5,9,11-12H,2-3,6-8,10H2,1H3,(H,21,24)
• InChIKey: JXYAIUCYCFEHIP-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 60.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.87
LogP ≤ 5	3.56
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 6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-pyrrolidin-1-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-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 142485669) is 6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-pyrrolidin-1-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-pyrrolidin-1-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-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CC1Cc2ncnc(N3CCCC3)c2CN1c1cc(Cl)nc2[nH]ccc12.

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

The InChIKey is JXYAIUCYCFEHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6/c1-12-8-15-14(19(23-11-22-15)25-6-2-3-7-25)10-26(12)16-9-17(20)24-18-13(16)4-5-21-18/h4-5,9,11-12H,2-3,6-8,10H2,1H3,(H,21,24).

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

6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 368.87 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 142485669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).