5-[1-amino-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine

C22H30F3N5O — CID 147643150

About 5-[1-amino-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine

5-[1-amino-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 147643150) has the molecular formula C22H30F3N5O and a molecular weight of 437.51 g/mol. Its IUPAC name is 5-[1-amino-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[1-amino-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 147643150
• Molecular Formula: C22H30F3N5O
• Molecular Weight: 437.51 g/mol
• Exact Mass: 437.24
• IUPAC Name: 5-[1-amino-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine
• SMILES: CC(C)/N=C(/C=C(N)c1cnc(N)c(C(F)(F)F)c1)C1[C@H]2CC(N3CCOCC3)C[C@@H]12
• InChI: InChI=1S/C22H30F3N5O/c1-12(2)29-19(10-18(26)13-7-17(22(23,24)25)21(27)28-11-13)20-15-8-14(9-16(15)20)30-3-5-31-6-4-30/h7,10-12,14-16,20H,3-6,8-9,26H2,1-2H3,(H2,27,28)/b18-10?,29-19-/t14?,15-,16+,20?
• InChIKey: MZQDFMYGQFKQAK-HBJWLBJJSA-N
• XLogP: 3.19
• TPSA: 89.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.51
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-amino-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 5-[1-amino-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine (CID 147643150) is 5-[1-amino-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 5-[1-amino-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 5-[1-amino-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine is CC(C)/N=C(/C=C(N)c1cnc(N)c(C(F)(F)F)c1)C1[C@H]2CC(N3CCOCC3)C[C@@H]12.

What is the InChIKey of 5-[1-amino-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine?

The InChIKey is MZQDFMYGQFKQAK-HBJWLBJJSA-N. The full InChI is InChI=1S/C22H30F3N5O/c1-12(2)29-19(10-18(26)13-7-17(22(23,24)25)21(27)28-11-13)20-15-8-14(9-16(15)20)30-3-5-31-6-4-30/h7,10-12,14-16,20H,3-6,8-9,26H2,1-2H3,(H2,27,28)/b18-10?,29-19-/t14?,15-,16+,20?.

What are the key properties of 5-[1-amino-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine?

5-[1-amino-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 437.51 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-amino-3-[(1S,5R)-3-morpholin-4-yl-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 147643150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).