3-(1-aminoethenyl)-2-N-[6-[N-ethyl-C-(2-methylidenepyrrolidin-1-yl)carbonimidoyl]-5-methylcyclohepta-1,3,6-trien-1-yl]-5-fluoro-6-N-methylpyridine-2,6-diamine

C24H31FN6 — CID 134187800

IUPAC3-(1-aminoethenyl)-2-N-[6-[N-ethyl-C-(2-methylidenepyrrolidin-1-yl)carbonimidoyl]-5-methylcyclohepta-1,3,6-trien-1-yl]-5-fluoro-6-N-methylpyridine-2,6-diamine
SMILESC=C(N)c1cc(F)c(NC)nc1NC1=CC=CC(C)C(/C(=N/CC)N2CCCC2=C)=C1
InChIInChI=1S/C24H31FN6/c1-6-28-24(31-12-8-10-16(31)3)19-13-18(11-7-9-15(19)2)29-22-20(17(4)26)14-21(25)23(27-5)30-22/h7,9,11,13-15H,3-4,6,8,10,12,26H2,1-2,5H3,(H2,27,29,30)/b28-24-
InChIKeyXYLCAJYVFQSFEE-COOPMVRXSA-N
MW422.55 g/mol
LogP4.65
Rot. Bonds6

About 3-(1-aminoethenyl)-2-N-[6-[N-ethyl-C-(2-methylidenepyrrolidin-1-yl)carbonimidoyl]-5-methylcyclohepta-1,3,6-trien-1-yl]-5-fluoro-6-N-methylpyridine-2,6-diamine

3-(1-aminoethenyl)-2-N-[6-[N-ethyl-C-(2-methylidenepyrrolidin-1-yl)carbonimidoyl]-5-methylcyclohepta-1,3,6-trien-1-yl]-5-fluoro-6-N-methylpyridine-2,6-diamine (PubChem CID 134187800) has the molecular formula C24H31FN6 and a molecular weight of 422.55 g/mol. Its IUPAC name is 3-(1-aminoethenyl)-2-N-[6-[N-ethyl-C-(2-methylidenepyrrolidin-1-yl)carbonimidoyl]-5-methylcyclohepta-1,3,6-trien-1-yl]-5-fluoro-6-N-methylpyridine-2,6-diamine.

Molecular Properties

Compound Name3-(1-aminoethenyl)-2-N-[6-[N-ethyl-C-(2-methylidenepyrrolidin-1-yl)carbonimidoyl]-5-methylcyclohepta-1,3,6-trien-1-yl]-5-fluoro-6-N-methylpyridine-2,6-diamine
PubChem CID134187800
Molecular FormulaC24H31FN6
Molecular Weight422.55 g/mol
Exact Mass422.26
IUPAC Name3-(1-aminoethenyl)-2-N-[6-[N-ethyl-C-(2-methylidenepyrrolidin-1-yl)carbonimidoyl]-5-methylcyclohepta-1,3,6-trien-1-yl]-5-fluoro-6-N-methylpyridine-2,6-diamine
SMILESC=C(N)c1cc(F)c(NC)nc1NC1=CC=CC(C)C(/C(=N/CC)N2CCCC2=C)=C1
InChIInChI=1S/C24H31FN6/c1-6-28-24(31-12-8-10-16(31)3)19-13-18(11-7-9-15(19)2)29-22-20(17(4)26)14-21(25)23(27-5)30-22/h7,9,11,13-15H,3-4,6,8,10,12,26H2,1-2,5H3,(H2,27,29,30)/b28-24-
InChIKeyXYLCAJYVFQSFEE-COOPMVRXSA-N
XLogP4.65
TPSA78.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-{(3r,4r)-4-[(6-Amino-4-Methylpyridin-2-Yl)methyl]pyrrolidin-3-Yl}-N'-[2-(3-Fluorophenyl)ethyl]ethane-1,2-Diamine
CID 24764596
N-{(3S,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
CID 24798098
N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
CID 45259040
N-{(3s,4r)-4-[(6-Amino-4-Methylpyridin-2-Yl)methyl]pyrrolidin-3-Yl}-N'-[2-(3-Fluorophenyl)ethyl]ethane-1,2-Diamine
CID 45259041
N'-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
CID 44592966
(R)-N2-isobutyl-4-(3-(methylamino)pyrrolidin-1-yl)pyridine-2,6-diamine
CID 54587787
N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]-N'-methylethane-1,2-diamine
CID 25210263
trans rac-N1-(4-((6-amino-4-methylpyridin-2-yl)methyl)pyrrolidin-3-yl)-N2-(4-fluorobenzyl)ethane-1,2-diamine
CID 49837187
trans rac-N1-(4-((6-amino-4-methylpyridin-2-yl)methyl)pyrrolidin-3-yl)-N2-(4-fluorophenethyl)ethane-1,2-diamine
CID 49837390
(R)-N2-benzyl-4-(3-(methylamino)pyrrolidin-1-yl)pyridine-2,6-diamine
CID 54585777
N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[2-(3-fluorophenyl)ethyl]-N,N'-dimethylethane-1,2-diamine
CID 25210265
(6-Methyl-2-(pyrrolidin-1-yl)pyridin-3-yl)methanamine
CID 45792660

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethenyl)-2-N-[6-[N-ethyl-C-(2-methylidenepyrrolidin-1-yl)carbonimidoyl]-5-methylcyclohepta-1,3,6-trien-1-yl]-5-fluoro-6-N-methylpyridine-2,6-diamine?
The IUPAC name of 3-(1-aminoethenyl)-2-N-[6-[N-ethyl-C-(2-methylidenepyrrolidin-1-yl)carbonimidoyl]-5-methylcyclohepta-1,3,6-trien-1-yl]-5-fluoro-6-N-methylpyridine-2,6-diamine (CID 134187800) is 3-(1-aminoethenyl)-2-N-[6-[N-ethyl-C-(2-methylidenepyrrolidin-1-yl)carbonimidoyl]-5-methylcyclohepta-1,3,6-trien-1-yl]-5-fluoro-6-N-methylpyridine-2,6-diamine.
What is the SMILES notation for 3-(1-aminoethenyl)-2-N-[6-[N-ethyl-C-(2-methylidenepyrrolidin-1-yl)carbonimidoyl]-5-methylcyclohepta-1,3,6-trien-1-yl]-5-fluoro-6-N-methylpyridine-2,6-diamine?
The canonical SMILES for 3-(1-aminoethenyl)-2-N-[6-[N-ethyl-C-(2-methylidenepyrrolidin-1-yl)carbonimidoyl]-5-methylcyclohepta-1,3,6-trien-1-yl]-5-fluoro-6-N-methylpyridine-2,6-diamine is C=C(N)c1cc(F)c(NC)nc1NC1=CC=CC(C)C(/C(=N/CC)N2CCCC2=C)=C1.
What is the InChIKey of 3-(1-aminoethenyl)-2-N-[6-[N-ethyl-C-(2-methylidenepyrrolidin-1-yl)carbonimidoyl]-5-methylcyclohepta-1,3,6-trien-1-yl]-5-fluoro-6-N-methylpyridine-2,6-diamine?
The InChIKey is XYLCAJYVFQSFEE-COOPMVRXSA-N. The full InChI is InChI=1S/C24H31FN6/c1-6-28-24(31-12-8-10-16(31)3)19-13-18(11-7-9-15(19)2)29-22-20(17(4)26)14-21(25)23(27-5)30-22/h7,9,11,13-15H,3-4,6,8,10,12,26H2,1-2,5H3,(H2,27,29,30)/b28-24-.
What are the key properties of 3-(1-aminoethenyl)-2-N-[6-[N-ethyl-C-(2-methylidenepyrrolidin-1-yl)carbonimidoyl]-5-methylcyclohepta-1,3,6-trien-1-yl]-5-fluoro-6-N-methylpyridine-2,6-diamine?
3-(1-aminoethenyl)-2-N-[6-[N-ethyl-C-(2-methylidenepyrrolidin-1-yl)carbonimidoyl]-5-methylcyclohepta-1,3,6-trien-1-yl]-5-fluoro-6-N-methylpyridine-2,6-diamine has a molecular weight of 422.55 g/mol, XLogP of 4.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethenyl)-2-N-[6-[N-ethyl-C-(2-methylidenepyrrolidin-1-yl)carbonimidoyl]-5-methylcyclohepta-1,3,6-trien-1-yl]-5-fluoro-6-N-methylpyridine-2,6-diamine is sourced from PubChem (CID 134187800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).