tert-butyl 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C26H27ClN6O2 — CID 156536383

About tert-butyl 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 156536383) has the molecular formula C26H27ClN6O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is tert-butyl 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 156536383
• Molecular Formula: C26H27ClN6O2
• Molecular Weight: 491.00 g/mol
• Exact Mass: 490.19
• IUPAC Name: tert-butyl 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CN(c1cccc(C2=CCN(C(=O)OC(C)(C)C)CC2)c1)c1nc2nncn2c2cc(Cl)ccc12
• InChI: InChI=1S/C26H27ClN6O2/c1-26(2,3)35-25(34)32-12-10-17(11-13-32)18-6-5-7-20(14-18)31(4)23-21-9-8-19(27)15-22(21)33-16-28-30-24(33)29-23/h5-10,14-16H,11-13H2,1-4H3
• InChIKey: BZJNAHODPSNKNH-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 75.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.00
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 156536383) is tert-butyl 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CN(c1cccc(C2=CCN(C(=O)OC(C)(C)C)CC2)c1)c1nc2nncn2c2cc(Cl)ccc12.

What is the InChIKey of tert-butyl 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is BZJNAHODPSNKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O2/c1-26(2,3)35-25(34)32-12-10-17(11-13-32)18-6-5-7-20(14-18)31(4)23-21-9-8-19(27)15-22(21)33-16-28-30-24(33)29-23/h5-10,14-16H,11-13H2,1-4H3.

What are the key properties of tert-butyl 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 491.00 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[(8-chloro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-methylamino]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 156536383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).