N-[4-[(2-aminoethylsulfonimidoyl)methyl]-2-pyridinyl]-5-fluoro-4-[(3E)-3-methoxypenta-1,3-dien-2-yl]pyridin-2-amine

C19H24FN5O2S — CID 90165599

IUPACN-[4-[(2-aminoethylsulfonimidoyl)methyl]-2-pyridinyl]-5-fluoro-4-[(3E)-3-methoxypenta-1,3-dien-2-yl]pyridin-2-amine
SMILES[H]N=S(=O)(CCN)Cc1ccnc(Nc2cc(C(=C)/C(=C\C)OC)c(F)cn2)c1
InChIInChI=1S/C19H24FN5O2S/c1-4-17(27-3)13(2)15-10-19(24-11-16(15)20)25-18-9-14(5-7-23-18)12-28(22,26)8-6-21/h4-5,7,9-11,22H,2,6,8,12,21H2,1,3H3,(H,23,24,25)/b17-4+
InChIKeyARQNBZAFSSMLGA-HAVNEIBRSA-N
MW405.50 g/mol
LogP3.43
Rot. Bonds9

About N-[4-[(2-aminoethylsulfonimidoyl)methyl]-2-pyridinyl]-5-fluoro-4-[(3E)-3-methoxypenta-1,3-dien-2-yl]pyridin-2-amine

N-[4-[(2-aminoethylsulfonimidoyl)methyl]-2-pyridinyl]-5-fluoro-4-[(3E)-3-methoxypenta-1,3-dien-2-yl]pyridin-2-amine (PubChem CID 90165599) has the molecular formula C19H24FN5O2S and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[4-[(2-aminoethylsulfonimidoyl)methyl]-2-pyridinyl]-5-fluoro-4-[(3E)-3-methoxypenta-1,3-dien-2-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-[4-[(2-aminoethylsulfonimidoyl)methyl]-2-pyridinyl]-5-fluoro-4-[(3E)-3-methoxypenta-1,3-dien-2-yl]pyridin-2-amine
PubChem CID90165599
Molecular FormulaC19H24FN5O2S
Molecular Weight405.50 g/mol
Exact Mass405.16
IUPAC NameN-[4-[(2-aminoethylsulfonimidoyl)methyl]-2-pyridinyl]-5-fluoro-4-[(3E)-3-methoxypenta-1,3-dien-2-yl]pyridin-2-amine
SMILES[H]N=S(=O)(CCN)Cc1ccnc(Nc2cc(C(=C)/C(=C\C)OC)c(F)cn2)c1
InChIInChI=1S/C19H24FN5O2S/c1-4-17(27-3)13(2)15-10-19(24-11-16(15)20)25-18-9-14(5-7-23-18)12-28(22,26)8-6-21/h4-5,7,9-11,22H,2,6,8,12,21H2,1,3H3,(H,23,24,25)/b17-4+
InChIKeyARQNBZAFSSMLGA-HAVNEIBRSA-N
XLogP3.43
TPSA113.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-aminoethylsulfonimidoyl)methyl]-2-pyridinyl]-5-fluoro-4-[(3E)-3-methoxypenta-1,3-dien-2-yl]pyridin-2-amine?
The IUPAC name of N-[4-[(2-aminoethylsulfonimidoyl)methyl]-2-pyridinyl]-5-fluoro-4-[(3E)-3-methoxypenta-1,3-dien-2-yl]pyridin-2-amine (CID 90165599) is N-[4-[(2-aminoethylsulfonimidoyl)methyl]-2-pyridinyl]-5-fluoro-4-[(3E)-3-methoxypenta-1,3-dien-2-yl]pyridin-2-amine.
What is the SMILES notation for N-[4-[(2-aminoethylsulfonimidoyl)methyl]-2-pyridinyl]-5-fluoro-4-[(3E)-3-methoxypenta-1,3-dien-2-yl]pyridin-2-amine?
The canonical SMILES for N-[4-[(2-aminoethylsulfonimidoyl)methyl]-2-pyridinyl]-5-fluoro-4-[(3E)-3-methoxypenta-1,3-dien-2-yl]pyridin-2-amine is [H]N=S(=O)(CCN)Cc1ccnc(Nc2cc(C(=C)/C(=C\C)OC)c(F)cn2)c1.
What is the InChIKey of N-[4-[(2-aminoethylsulfonimidoyl)methyl]-2-pyridinyl]-5-fluoro-4-[(3E)-3-methoxypenta-1,3-dien-2-yl]pyridin-2-amine?
The InChIKey is ARQNBZAFSSMLGA-HAVNEIBRSA-N. The full InChI is InChI=1S/C19H24FN5O2S/c1-4-17(27-3)13(2)15-10-19(24-11-16(15)20)25-18-9-14(5-7-23-18)12-28(22,26)8-6-21/h4-5,7,9-11,22H,2,6,8,12,21H2,1,3H3,(H,23,24,25)/b17-4+.
What are the key properties of N-[4-[(2-aminoethylsulfonimidoyl)methyl]-2-pyridinyl]-5-fluoro-4-[(3E)-3-methoxypenta-1,3-dien-2-yl]pyridin-2-amine?
N-[4-[(2-aminoethylsulfonimidoyl)methyl]-2-pyridinyl]-5-fluoro-4-[(3E)-3-methoxypenta-1,3-dien-2-yl]pyridin-2-amine has a molecular weight of 405.50 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-aminoethylsulfonimidoyl)methyl]-2-pyridinyl]-5-fluoro-4-[(3E)-3-methoxypenta-1,3-dien-2-yl]pyridin-2-amine is sourced from PubChem (CID 90165599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).