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

C23H33F3N6 — CID 162616416

IUPAC5-[1-amino-3-[(1S,5R)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)/N=C(/C=C(N)c1cnc(N)c(C(F)(F)F)c1)C1[C@H]2CC(N3CCN(C)CC3)C[C@@H]12
InChIInChI=1S/C23H33F3N6/c1-13(2)30-20(11-19(27)14-8-18(23(24,25)26)22(28)29-12-14)21-16-9-15(10-17(16)21)32-6-4-31(3)5-7-32/h8,11-13,15-17,21H,4-7,9-10,27H2,1-3H3,(H2,28,29)/b19-11?,30-20-/t15?,16-,17+,21?
InChIKeyZMNFJKRNYLGDRH-SCWARFDBSA-N
MW450.55 g/mol
LogP3.10
Rot. Bonds5

About 5-[1-amino-3-[(1S,5R)-3-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 162616416) has the molecular formula C23H33F3N6 and a molecular weight of 450.55 g/mol. Its IUPAC name is 5-[1-amino-3-[(1S,5R)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[1-amino-3-[(1S,5R)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID162616416
Molecular FormulaC23H33F3N6
Molecular Weight450.55 g/mol
Exact Mass450.27
IUPAC Name5-[1-amino-3-[(1S,5R)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)/N=C(/C=C(N)c1cnc(N)c(C(F)(F)F)c1)C1[C@H]2CC(N3CCN(C)CC3)C[C@@H]12
InChIInChI=1S/C23H33F3N6/c1-13(2)30-20(11-19(27)14-8-18(23(24,25)26)22(28)29-12-14)21-16-9-15(10-17(16)21)32-6-4-31(3)5-7-32/h8,11-13,15-17,21H,4-7,9-10,27H2,1-3H3,(H2,28,29)/b19-11?,30-20-/t15?,16-,17+,21?
InChIKeyZMNFJKRNYLGDRH-SCWARFDBSA-N
XLogP3.10
TPSA83.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-amino-3-[(1S,5R)-3-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine (CID 162616416) is 5-[1-amino-3-[(1S,5R)-3-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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(N3CCN(C)CC3)C[C@@H]12.
What is the InChIKey of 5-[1-amino-3-[(1S,5R)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is ZMNFJKRNYLGDRH-SCWARFDBSA-N. The full InChI is InChI=1S/C23H33F3N6/c1-13(2)30-20(11-19(27)14-8-18(23(24,25)26)22(28)29-12-14)21-16-9-15(10-17(16)21)32-6-4-31(3)5-7-32/h8,11-13,15-17,21H,4-7,9-10,27H2,1-3H3,(H2,28,29)/b19-11?,30-20-/t15?,16-,17+,21?.
What are the key properties of 5-[1-amino-3-[(1S,5R)-3-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 450.55 g/mol, XLogP of 3.10, 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-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 162616416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).