tert-butyl (1S,5R)-3-[[7-(3,4-dihydropyridin-3-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C29H36N8O2 — CID 146645307

About tert-butyl (1S,5R)-3-[[7-(3,4-dihydropyridin-3-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[[7-(3,4-dihydropyridin-3-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 146645307) has the molecular formula C29H36N8O2 and a molecular weight of 528.66 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[[7-(3,4-dihydropyridin-3-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5R)-3-[[7-(3,4-dihydropyridin-3-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 146645307
• Molecular Formula: C29H36N8O2
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.30
• IUPAC Name: tert-butyl (1S,5R)-3-[[7-(3,4-dihydropyridin-3-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1cc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)nc3cc(C4C=NC=CC4)ccc23)n[nH]1
• InChI: InChI=1S/C29H36N8O2/c1-17-12-25(36-35-17)33-26-23-10-7-18(19-6-5-11-30-16-19)13-24(23)32-27(34-26)31-20-14-21-8-9-22(15-20)37(21)28(38)39-29(2,3)4/h5,7,10-13,16,19-22H,6,8-9,14-15H2,1-4H3,(H3,31,32,33,34,35,36)/t19?,20?,21-,22+
• InChIKey: NCOCVZTYVWOERR-JQBYJRRVSA-N
• XLogP: 5.82
• TPSA: 120.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[[7-(3,4-dihydropyridin-3-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,5R)-3-[[7-(3,4-dihydropyridin-3-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 146645307) is tert-butyl (1S,5R)-3-[[7-(3,4-dihydropyridin-3-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1S,5R)-3-[[7-(3,4-dihydropyridin-3-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1S,5R)-3-[[7-(3,4-dihydropyridin-3-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1cc(Nc2nc(NC3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)nc3cc(C4C=NC=CC4)ccc23)n[nH]1.

What is the InChIKey of tert-butyl (1S,5R)-3-[[7-(3,4-dihydropyridin-3-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is NCOCVZTYVWOERR-JQBYJRRVSA-N. The full InChI is InChI=1S/C29H36N8O2/c1-17-12-25(36-35-17)33-26-23-10-7-18(19-6-5-11-30-16-19)13-24(23)32-27(34-26)31-20-14-21-8-9-22(15-20)37(21)28(38)39-29(2,3)4/h5,7,10-13,16,19-22H,6,8-9,14-15H2,1-4H3,(H3,31,32,33,34,35,36)/t19?,20?,21-,22+.

What are the key properties of tert-butyl (1S,5R)-3-[[7-(3,4-dihydropyridin-3-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1S,5R)-3-[[7-(3,4-dihydropyridin-3-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 528.66 g/mol, XLogP of 5.82, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5R)-3-[[7-(3,4-dihydropyridin-3-yl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 146645307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).