2-[8-[(Z)-1-amino-3-iminoprop-1-enyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]-3,3-dimethylbutan-2-ol

C22H31N5O2 — CID 126486717

About 2-[8-[(Z)-1-amino-3-iminoprop-1-enyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]-3,3-dimethylbutan-2-ol

2-[8-[(Z)-1-amino-3-iminoprop-1-enyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]-3,3-dimethylbutan-2-ol (PubChem CID 126486717) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[8-[(Z)-1-amino-3-iminoprop-1-enyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]-3,3-dimethylbutan-2-ol.

Molecular Properties

• Compound Name: 2-[8-[(Z)-1-amino-3-iminoprop-1-enyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]-3,3-dimethylbutan-2-ol
• PubChem CID: 126486717
• Molecular Formula: C22H31N5O2
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.25
• IUPAC Name: 2-[8-[(Z)-1-amino-3-iminoprop-1-enyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]-3,3-dimethylbutan-2-ol
• SMILES: [H]/N=C/C=C(\N)c1nccc2c(C(C)(O)C(C)(C)C)cc(N3CCOC[C@H]3C)nc12
• InChI: InChI=1S/C22H31N5O2/c1-14-13-29-11-10-27(14)18-12-16(22(5,28)21(2,3)4)15-7-9-25-20(19(15)26-18)17(24)6-8-23/h6-9,12,14,23,28H,10-11,13,24H2,1-5H3/b17-6-,23-8+/t14-,22?/m1/s1
• InChIKey: HQZWURYMPBAOJR-SVBGAAADSA-N
• XLogP: 3.06
• TPSA: 108.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(Z)-1-amino-3-iminoprop-1-enyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]-3,3-dimethylbutan-2-ol?

The IUPAC name of 2-[8-[(Z)-1-amino-3-iminoprop-1-enyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]-3,3-dimethylbutan-2-ol (CID 126486717) is 2-[8-[(Z)-1-amino-3-iminoprop-1-enyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]-3,3-dimethylbutan-2-ol.

What is the SMILES notation for 2-[8-[(Z)-1-amino-3-iminoprop-1-enyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]-3,3-dimethylbutan-2-ol?

The canonical SMILES for 2-[8-[(Z)-1-amino-3-iminoprop-1-enyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]-3,3-dimethylbutan-2-ol is [H]/N=C/C=C(\N)c1nccc2c(C(C)(O)C(C)(C)C)cc(N3CCOC[C@H]3C)nc12.

What is the InChIKey of 2-[8-[(Z)-1-amino-3-iminoprop-1-enyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]-3,3-dimethylbutan-2-ol?

The InChIKey is HQZWURYMPBAOJR-SVBGAAADSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-14-13-29-11-10-27(14)18-12-16(22(5,28)21(2,3)4)15-7-9-25-20(19(15)26-18)17(24)6-8-23/h6-9,12,14,23,28H,10-11,13,24H2,1-5H3/b17-6-,23-8+/t14-,22?/m1/s1.

What are the key properties of 2-[8-[(Z)-1-amino-3-iminoprop-1-enyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]-3,3-dimethylbutan-2-ol?

2-[8-[(Z)-1-amino-3-iminoprop-1-enyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]-3,3-dimethylbutan-2-ol has a molecular weight of 397.52 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[(Z)-1-amino-3-iminoprop-1-enyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]-3,3-dimethylbutan-2-ol is sourced from PubChem (CID 126486717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).