tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate

C23H27ClN6O2 — CID 139513433

About tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate

tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate (PubChem CID 139513433) has the molecular formula C23H27ClN6O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate
• PubChem CID: 139513433
• Molecular Formula: C23H27ClN6O2
• Molecular Weight: 454.96 g/mol
• Exact Mass: 454.19
• IUPAC Name: tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate
• SMILES: C[C@@H]1Cc2ncnc(C3CN(C(=O)OC(C)(C)C)C3)c2CN1c1cc(Cl)nc2[nH]ccc12
• InChI: InChI=1S/C23H27ClN6O2/c1-13-7-17-16(11-30(13)18-8-19(24)28-21-15(18)5-6-25-21)20(27-12-26-17)14-9-29(10-14)22(31)32-23(2,3)4/h5-6,8,12-14H,7,9-11H2,1-4H3,(H,25,28)/t13-/m1/s1
• InChIKey: QVTAUXPKSYSGSX-CYBMUJFWSA-N
• XLogP: 4.29
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.96
LogP ≤ 5	4.29
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 tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate (CID 139513433) is tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate is C[C@@H]1Cc2ncnc(C3CN(C(=O)OC(C)(C)C)C3)c2CN1c1cc(Cl)nc2[nH]ccc12.

What is the InChIKey of tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate?

The InChIKey is QVTAUXPKSYSGSX-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H27ClN6O2/c1-13-7-17-16(11-30(13)18-8-19(24)28-21-15(18)5-6-25-21)20(27-12-26-17)14-9-29(10-14)22(31)32-23(2,3)4/h5-6,8,12-14H,7,9-11H2,1-4H3,(H,25,28)/t13-/m1/s1.

What are the key properties of tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate?

tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate has a molecular weight of 454.96 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]azetidine-1-carboxylate is sourced from PubChem (CID 139513433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).