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

C23H34F2N6O — CID 149104013

IUPAC5-[1-amino-3-[(1S,5R)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-3-propan-2-yliminoprop-1-enyl]-3-(difluoromethoxy)pyridin-2-amine
SMILESCC(C)/N=C(/C=C(N)c1cnc(N)c(OC(F)F)c1)C1[C@H]2CC(N3CCN(C)CC3)C[C@@H]12
InChIInChI=1S/C23H34F2N6O/c1-13(2)29-19(11-18(26)14-8-20(32-23(24)25)22(27)28-12-14)21-16-9-15(10-17(16)21)31-6-4-30(3)5-7-31/h8,11-13,15-17,21,23H,4-7,9-10,26H2,1-3H3,(H2,27,28)/b18-11?,29-19-/t15?,16-,17+,21?
InChIKeyBTVUINHEOROYLZ-QQYQOOFKSA-N
MW448.56 g/mol
LogP2.69
Rot. Bonds7

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-(difluoromethoxy)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-(difluoromethoxy)pyridin-2-amine (PubChem CID 149104013) has the molecular formula C23H34F2N6O and a molecular weight of 448.56 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-(difluoromethoxy)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-(difluoromethoxy)pyridin-2-amine
PubChem CID149104013
Molecular FormulaC23H34F2N6O
Molecular Weight448.56 g/mol
Exact Mass448.28
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-(difluoromethoxy)pyridin-2-amine
SMILESCC(C)/N=C(/C=C(N)c1cnc(N)c(OC(F)F)c1)C1[C@H]2CC(N3CCN(C)CC3)C[C@@H]12
InChIInChI=1S/C23H34F2N6O/c1-13(2)29-19(11-18(26)14-8-20(32-23(24)25)22(27)28-12-14)21-16-9-15(10-17(16)21)31-6-4-30(3)5-7-31/h8,11-13,15-17,21,23H,4-7,9-10,26H2,1-3H3,(H2,27,28)/b18-11?,29-19-/t15?,16-,17+,21?
InChIKeyBTVUINHEOROYLZ-QQYQOOFKSA-N
XLogP2.69
TPSA93.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(difluoromethoxy)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-(difluoromethoxy)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-(difluoromethoxy)pyridin-2-amine (CID 149104013) 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-(difluoromethoxy)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-(difluoromethoxy)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-(difluoromethoxy)pyridin-2-amine is CC(C)/N=C(/C=C(N)c1cnc(N)c(OC(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-(difluoromethoxy)pyridin-2-amine?
The InChIKey is BTVUINHEOROYLZ-QQYQOOFKSA-N. The full InChI is InChI=1S/C23H34F2N6O/c1-13(2)29-19(11-18(26)14-8-20(32-23(24)25)22(27)28-12-14)21-16-9-15(10-17(16)21)31-6-4-30(3)5-7-31/h8,11-13,15-17,21,23H,4-7,9-10,26H2,1-3H3,(H2,27,28)/b18-11?,29-19-/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-(difluoromethoxy)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-(difluoromethoxy)pyridin-2-amine has a molecular weight of 448.56 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(difluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 149104013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).