5-[(Z)-2-aminoprop-1-enyl]-6-[4-cyclopropyl-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine

C22H28F2N6O — CID 169153922

IUPAC5-[(Z)-2-aminoprop-1-enyl]-6-[4-cyclopropyl-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine
SMILESC/C(N)=C/c1nc(NC2CCCN(C)C2)nnc1-c1ccc(C2CC2)cc1OC(F)F
InChIInChI=1S/C22H28F2N6O/c1-13(25)10-18-20(28-29-22(27-18)26-16-4-3-9-30(2)12-16)17-8-7-15(14-5-6-14)11-19(17)31-21(23)24/h7-8,10-11,14,16,21H,3-6,9,12,25H2,1-2H3,(H,26,27,29)/b13-10-
InChIKeyROTDBNJZGXJREN-RAXLEYEMSA-N
MW430.50 g/mol
LogP3.84
Rot. Bonds7

About 5-[(Z)-2-aminoprop-1-enyl]-6-[4-cyclopropyl-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine

5-[(Z)-2-aminoprop-1-enyl]-6-[4-cyclopropyl-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine (PubChem CID 169153922) has the molecular formula C22H28F2N6O and a molecular weight of 430.50 g/mol. Its IUPAC name is 5-[(Z)-2-aminoprop-1-enyl]-6-[4-cyclopropyl-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-[(Z)-2-aminoprop-1-enyl]-6-[4-cyclopropyl-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine
PubChem CID169153922
Molecular FormulaC22H28F2N6O
Molecular Weight430.50 g/mol
Exact Mass430.23
IUPAC Name5-[(Z)-2-aminoprop-1-enyl]-6-[4-cyclopropyl-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine
SMILESC/C(N)=C/c1nc(NC2CCCN(C)C2)nnc1-c1ccc(C2CC2)cc1OC(F)F
InChIInChI=1S/C22H28F2N6O/c1-13(25)10-18-20(28-29-22(27-18)26-16-4-3-9-30(2)12-16)17-8-7-15(14-5-6-14)11-19(17)31-21(23)24/h7-8,10-11,14,16,21H,3-6,9,12,25H2,1-2H3,(H,26,27,29)/b13-10-
InChIKeyROTDBNJZGXJREN-RAXLEYEMSA-N
XLogP3.84
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-aminoprop-1-enyl]-6-[4-cyclopropyl-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine?
The IUPAC name of 5-[(Z)-2-aminoprop-1-enyl]-6-[4-cyclopropyl-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine (CID 169153922) is 5-[(Z)-2-aminoprop-1-enyl]-6-[4-cyclopropyl-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-[(Z)-2-aminoprop-1-enyl]-6-[4-cyclopropyl-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine?
The canonical SMILES for 5-[(Z)-2-aminoprop-1-enyl]-6-[4-cyclopropyl-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine is C/C(N)=C/c1nc(NC2CCCN(C)C2)nnc1-c1ccc(C2CC2)cc1OC(F)F.
What is the InChIKey of 5-[(Z)-2-aminoprop-1-enyl]-6-[4-cyclopropyl-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine?
The InChIKey is ROTDBNJZGXJREN-RAXLEYEMSA-N. The full InChI is InChI=1S/C22H28F2N6O/c1-13(25)10-18-20(28-29-22(27-18)26-16-4-3-9-30(2)12-16)17-8-7-15(14-5-6-14)11-19(17)31-21(23)24/h7-8,10-11,14,16,21H,3-6,9,12,25H2,1-2H3,(H,26,27,29)/b13-10-.
What are the key properties of 5-[(Z)-2-aminoprop-1-enyl]-6-[4-cyclopropyl-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine?
5-[(Z)-2-aminoprop-1-enyl]-6-[4-cyclopropyl-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine has a molecular weight of 430.50 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-2-aminoprop-1-enyl]-6-[4-cyclopropyl-2-(difluoromethoxy)phenyl]-N-(1-methylpiperidin-3-yl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 169153922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).