tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidin-5-yl]-formylamino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate

C32H43ClN6O4 — CID 118157371

About tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidin-5-yl]-formylamino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidin-5-yl]-formylamino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 118157371) 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-methoxyphenyl)methylamino]pyrimidin-5-yl]-formylamino]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-methoxyphenyl)methylamino]pyrimidin-5-yl]-formylamino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 118157371
• 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-methoxyphenyl)methylamino]pyrimidin-5-yl]-formylamino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate
• SMILES: COc1ccc(CNc2nc(N3CC4CC4C3)ncc2N(C=O)CC2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cc1Cl
• InChI: InChI=1S/C32H43ClN6O4/c1-31(2,3)43-30(41)37-9-7-32(8-10-37)13-22(14-32)17-39(20-40)26-16-35-29(38-18-23-12-24(23)19-38)36-28(26)34-15-21-5-6-27(42-4)25(33)11-21/h5-6,11,16,20,22-24H,7-10,12-15,17-19H2,1-4H3,(H,34,35,36)
• InChIKey: JMMFZGLXMYSXMQ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 100.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.19
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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-methoxyphenyl)methylamino]pyrimidin-5-yl]-formylamino]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-methoxyphenyl)methylamino]pyrimidin-5-yl]-formylamino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 118157371) is tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidin-5-yl]-formylamino]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-methoxyphenyl)methylamino]pyrimidin-5-yl]-formylamino]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-methoxyphenyl)methylamino]pyrimidin-5-yl]-formylamino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate is COc1ccc(CNc2nc(N3CC4CC4C3)ncc2N(C=O)CC2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cc1Cl.

What is the InChIKey of tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidin-5-yl]-formylamino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate?

The InChIKey is JMMFZGLXMYSXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN6O4/c1-31(2,3)43-30(41)37-9-7-32(8-10-37)13-22(14-32)17-39(20-40)26-16-35-29(38-18-23-12-24(23)19-38)36-28(26)34-15-21-5-6-27(42-4)25(33)11-21/h5-6,11,16,20,22-24H,7-10,12-15,17-19H2,1-4H3,(H,34,35,36).

What are the key properties of tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidin-5-yl]-formylamino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate?

tert-butyl 2-[[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidin-5-yl]-formylamino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 611.19 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 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-methoxyphenyl)methylamino]pyrimidin-5-yl]-formylamino]methyl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 118157371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).