tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate

C32H43ClN6O4 — CID 118313615

About tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 118313615) has the molecular formula C32H43ClN6O4 and a molecular weight of 611.19 g/mol. Its IUPAC name is tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 118313615
• Molecular Formula: C32H43ClN6O4
• Molecular Weight: 611.19 g/mol
• Exact Mass: 610.30
• IUPAC Name: tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)CC(CNC(=O)c1cnc(N3CC4CC4C3)nc1NCc1ccc(CO)c(Cl)c1)C2
• InChI: InChI=1S/C32H43ClN6O4/c1-31(2,3)43-30(42)38-8-6-32(7-9-38)12-21(13-32)15-35-28(41)25-16-36-29(39-17-23-11-24(23)18-39)37-27(25)34-14-20-4-5-22(19-40)26(33)10-20/h4-5,10,16,21,23-24,40H,6-9,11-15,17-19H2,1-3H3,(H,35,41)(H,34,36,37)
• InChIKey: UPLOZNKRQIQZDY-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.19
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate?

The IUPAC name of tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 118313615) is tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate.

What is the SMILES notation for tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate?

The canonical SMILES for tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CC(CNC(=O)c1cnc(N3CC4CC4C3)nc1NCc1ccc(CO)c(Cl)c1)C2.

What is the InChIKey of tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate?

The InChIKey is UPLOZNKRQIQZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN6O4/c1-31(2,3)43-30(42)38-8-6-32(7-9-38)12-21(13-32)15-35-28(41)25-16-36-29(39-17-23-11-24(23)18-39)37-27(25)34-14-20-4-5-22(19-40)26(33)10-20/h4-5,10,16,21,23-24,40H,6-9,11-15,17-19H2,1-3H3,(H,35,41)(H,34,36,37).

What are the key properties of tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate?

tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 611.19 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 118313615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).