N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]formamide;3-methyl-6-(2,2,2-trifluoroethoxy)pyrazin-2-amine

C20H22F3N7O2 — CID 143980597

IUPACN-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]formamide;3-methyl-6-(2,2,2-trifluoroethoxy)pyrazin-2-amine
SMILESCc1ncc(OCC(F)(F)F)nc1N.Nc1ncccc1NCc1cccc(NC=O)c1
InChIInChI=1S/C13H14N4O.C7H8F3N3O/c14-13-12(5-2-6-15-13)16-8-10-3-1-4-11(7-10)17-9-18;1-4-6(11)13-5(2-12-4)14-3-7(8,9)10/h1-7,9,16H,8H2,(H2,14,15)(H,17,18);2H,3H2,1H3,(H2,11,13)
InChIKeyANROUXWOWHCBFQ-UHFFFAOYSA-N
MW449.44 g/mol
LogP3.15
Rot. Bonds7

About N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]formamide;3-methyl-6-(2,2,2-trifluoroethoxy)pyrazin-2-amine

N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]formamide;3-methyl-6-(2,2,2-trifluoroethoxy)pyrazin-2-amine (PubChem CID 143980597) has the molecular formula C20H22F3N7O2 and a molecular weight of 449.44 g/mol. Its IUPAC name is N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]formamide;3-methyl-6-(2,2,2-trifluoroethoxy)pyrazin-2-amine.

Molecular Properties

Compound NameN-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]formamide;3-methyl-6-(2,2,2-trifluoroethoxy)pyrazin-2-amine
PubChem CID143980597
Molecular FormulaC20H22F3N7O2
Molecular Weight449.44 g/mol
Exact Mass449.18
IUPAC NameN-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]formamide;3-methyl-6-(2,2,2-trifluoroethoxy)pyrazin-2-amine
SMILESCc1ncc(OCC(F)(F)F)nc1N.Nc1ncccc1NCc1cccc(NC=O)c1
InChIInChI=1S/C13H14N4O.C7H8F3N3O/c14-13-12(5-2-6-15-13)16-8-10-3-1-4-11(7-10)17-9-18;1-4-6(11)13-5(2-12-4)14-3-7(8,9)10/h1-7,9,16H,8H2,(H2,14,15)(H,17,18);2H,3H2,1H3,(H2,11,13)
InChIKeyANROUXWOWHCBFQ-UHFFFAOYSA-N
XLogP3.15
TPSA141.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.44
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]formamide;3-methyl-6-(2,2,2-trifluoroethoxy)pyrazin-2-amine?
The IUPAC name of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]formamide;3-methyl-6-(2,2,2-trifluoroethoxy)pyrazin-2-amine (CID 143980597) is N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]formamide;3-methyl-6-(2,2,2-trifluoroethoxy)pyrazin-2-amine.
What is the SMILES notation for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]formamide;3-methyl-6-(2,2,2-trifluoroethoxy)pyrazin-2-amine?
The canonical SMILES for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]formamide;3-methyl-6-(2,2,2-trifluoroethoxy)pyrazin-2-amine is Cc1ncc(OCC(F)(F)F)nc1N.Nc1ncccc1NCc1cccc(NC=O)c1.
What is the InChIKey of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]formamide;3-methyl-6-(2,2,2-trifluoroethoxy)pyrazin-2-amine?
The InChIKey is ANROUXWOWHCBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O.C7H8F3N3O/c14-13-12(5-2-6-15-13)16-8-10-3-1-4-11(7-10)17-9-18;1-4-6(11)13-5(2-12-4)14-3-7(8,9)10/h1-7,9,16H,8H2,(H2,14,15)(H,17,18);2H,3H2,1H3,(H2,11,13).
What are the key properties of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]formamide;3-methyl-6-(2,2,2-trifluoroethoxy)pyrazin-2-amine?
N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]formamide;3-methyl-6-(2,2,2-trifluoroethoxy)pyrazin-2-amine has a molecular weight of 449.44 g/mol, XLogP of 3.15, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]formamide;3-methyl-6-(2,2,2-trifluoroethoxy)pyrazin-2-amine is sourced from PubChem (CID 143980597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).