tert-butyl 2-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;(Z)-2-(6-chloro-1,5-naphthyridin-3-yl)-3-iminoprop-1-en-1-amine

C32H33Cl2N9O3 — CID 157265654

About tert-butyl 2-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;(Z)-2-(6-chloro-1,5-naphthyridin-3-yl)-3-iminoprop-1-en-1-amine

tert-butyl 2-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;(Z)-2-(6-chloro-1,5-naphthyridin-3-yl)-3-iminoprop-1-en-1-amine (PubChem CID 157265654) has the molecular formula C32H33Cl2N9O3 and a molecular weight of 662.58 g/mol. Its IUPAC name is tert-butyl 2-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;(Z)-2-(6-chloro-1,5-naphthyridin-3-yl)-3-iminoprop-1-en-1-amine.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;(Z)-2-(6-chloro-1,5-naphthyridin-3-yl)-3-iminoprop-1-en-1-amine
• PubChem CID: 157265654
• Molecular Formula: C32H33Cl2N9O3
• Molecular Weight: 662.58 g/mol
• Exact Mass: 661.21
• IUPAC Name: tert-butyl 2-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;(Z)-2-(6-chloro-1,5-naphthyridin-3-yl)-3-iminoprop-1-en-1-amine
• SMILES: CC(C)(C)OC(=O)N1CCOC(Cn2cc(-c3cnc4ccc(Cl)nc4c3)cn2)C1.[H]/N=C/C(=C\N)c1cnc2ccc(Cl)nc2c1
• InChI: InChI=1S/C21H24ClN5O3.C11H9ClN4/c1-21(2,3)30-20(28)26-6-7-29-16(12-26)13-27-11-15(10-24-27)14-8-18-17(23-9-14)4-5-19(22)25-18;12-11-2-1-9-10(16-11)3-7(6-15-9)8(4-13)5-14/h4-5,8-11,16H,6-7,12-13H2,1-3H3;1-6,13H,14H2/b;8-5+,13-4+
• InChIKey: AXYSEZGNSARCHP-AQNXZGAHSA-N
• XLogP: 6.01
• TPSA: 158.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.58
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;(Z)-2-(6-chloro-1,5-naphthyridin-3-yl)-3-iminoprop-1-en-1-amine?

The IUPAC name of tert-butyl 2-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;(Z)-2-(6-chloro-1,5-naphthyridin-3-yl)-3-iminoprop-1-en-1-amine (CID 157265654) is tert-butyl 2-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;(Z)-2-(6-chloro-1,5-naphthyridin-3-yl)-3-iminoprop-1-en-1-amine.

What is the SMILES notation for tert-butyl 2-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;(Z)-2-(6-chloro-1,5-naphthyridin-3-yl)-3-iminoprop-1-en-1-amine?

The canonical SMILES for tert-butyl 2-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;(Z)-2-(6-chloro-1,5-naphthyridin-3-yl)-3-iminoprop-1-en-1-amine is CC(C)(C)OC(=O)N1CCOC(Cn2cc(-c3cnc4ccc(Cl)nc4c3)cn2)C1.[H]/N=C/C(=C\N)c1cnc2ccc(Cl)nc2c1.

What is the InChIKey of tert-butyl 2-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;(Z)-2-(6-chloro-1,5-naphthyridin-3-yl)-3-iminoprop-1-en-1-amine?

The InChIKey is AXYSEZGNSARCHP-AQNXZGAHSA-N. The full InChI is InChI=1S/C21H24ClN5O3.C11H9ClN4/c1-21(2,3)30-20(28)26-6-7-29-16(12-26)13-27-11-15(10-24-27)14-8-18-17(23-9-14)4-5-19(22)25-18;12-11-2-1-9-10(16-11)3-7(6-15-9)8(4-13)5-14/h4-5,8-11,16H,6-7,12-13H2,1-3H3;1-6,13H,14H2/b;8-5+,13-4+.

What are the key properties of tert-butyl 2-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;(Z)-2-(6-chloro-1,5-naphthyridin-3-yl)-3-iminoprop-1-en-1-amine?

tert-butyl 2-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;(Z)-2-(6-chloro-1,5-naphthyridin-3-yl)-3-iminoprop-1-en-1-amine has a molecular weight of 662.58 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-(6-chloro-1,5-naphthyridin-3-yl)pyrazol-1-yl]methyl]morpholine-4-carboxylate;(Z)-2-(6-chloro-1,5-naphthyridin-3-yl)-3-iminoprop-1-en-1-amine is sourced from PubChem (CID 157265654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).