[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methylpyrazin-2-yl)prop-2-enyl] N-(2-fluorobutyl)-N-methylcarbamate

C21H35FN6O3 — CID 154936069

IUPAC[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methylpyrazin-2-yl)prop-2-enyl] N-(2-fluorobutyl)-N-methylcarbamate
SMILESCCC(F)CN(C)C(=O)OC/C(=C(/N)c1cnc(OC2CCCCC2)c(C)n1)N(C)N
InChIInChI=1S/C21H35FN6O3/c1-5-15(22)12-27(3)21(29)30-13-18(28(4)24)19(23)17-11-25-20(14(2)26-17)31-16-9-7-6-8-10-16/h11,15-16H,5-10,12-13,23-24H2,1-4H3/b19-18-
InChIKeyNJUVJSHOZDZPSF-HNENSFHCSA-N
MW438.55 g/mol
LogP2.75
Rot. Bonds9

About [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methylpyrazin-2-yl)prop-2-enyl] N-(2-fluorobutyl)-N-methylcarbamate

[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methylpyrazin-2-yl)prop-2-enyl] N-(2-fluorobutyl)-N-methylcarbamate (PubChem CID 154936069) has the molecular formula C21H35FN6O3 and a molecular weight of 438.55 g/mol. Its IUPAC name is [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methylpyrazin-2-yl)prop-2-enyl] N-(2-fluorobutyl)-N-methylcarbamate.

Molecular Properties

Compound Name[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methylpyrazin-2-yl)prop-2-enyl] N-(2-fluorobutyl)-N-methylcarbamate
PubChem CID154936069
Molecular FormulaC21H35FN6O3
Molecular Weight438.55 g/mol
Exact Mass438.28
IUPAC Name[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methylpyrazin-2-yl)prop-2-enyl] N-(2-fluorobutyl)-N-methylcarbamate
SMILESCCC(F)CN(C)C(=O)OC/C(=C(/N)c1cnc(OC2CCCCC2)c(C)n1)N(C)N
InChIInChI=1S/C21H35FN6O3/c1-5-15(22)12-27(3)21(29)30-13-18(28(4)24)19(23)17-11-25-20(14(2)26-17)31-16-9-7-6-8-10-16/h11,15-16H,5-10,12-13,23-24H2,1-4H3/b19-18-
InChIKeyNJUVJSHOZDZPSF-HNENSFHCSA-N
XLogP2.75
TPSA119.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-4-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate
CID 154935940
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-(3-methylbutyl)carbamate
CID 154935949
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-pentan-2-ylcarbamate
CID 154936261
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methoxy-2-pyridinyl)prop-2-enyl] N-methyl-N-propylcarbamate
CID 154936338
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-(cyclopropylmethyl)-N-methylcarbamate;ethane
CID 145423871
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-[1-[(2S)-2-methylcyclopropyl]ethyl]carbamate
CID 154936077
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-(1-propylcyclopropyl)carbamate
CID 145423829
[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-propylcarbamate
CID 145423803
[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-butyl-N-methylcarbamate
CID 154936197
[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-cyclohexyloxy-6-(methoxymethyl)-2-pyridinyl]prop-2-enyl] N-(cyclopropylmethyl)-N-methylcarbamate
CID 154935901
[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-cyclohexyloxy-6-(methoxymethyl)-2-pyridinyl]prop-2-enyl] N-(cyclobutylmethyl)-N-methylcarbamate;methanol
CID 145423922
[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-cyclohexyloxy-6-(trifluoromethyl)-2-pyridinyl]prop-2-enyl] N-cyclopentyl-N-methylcarbamate;ethene
CID 145423869

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methylpyrazin-2-yl)prop-2-enyl] N-(2-fluorobutyl)-N-methylcarbamate?
The IUPAC name of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methylpyrazin-2-yl)prop-2-enyl] N-(2-fluorobutyl)-N-methylcarbamate (CID 154936069) is [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methylpyrazin-2-yl)prop-2-enyl] N-(2-fluorobutyl)-N-methylcarbamate.
What is the SMILES notation for [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methylpyrazin-2-yl)prop-2-enyl] N-(2-fluorobutyl)-N-methylcarbamate?
The canonical SMILES for [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methylpyrazin-2-yl)prop-2-enyl] N-(2-fluorobutyl)-N-methylcarbamate is CCC(F)CN(C)C(=O)OC/C(=C(/N)c1cnc(OC2CCCCC2)c(C)n1)N(C)N.
What is the InChIKey of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methylpyrazin-2-yl)prop-2-enyl] N-(2-fluorobutyl)-N-methylcarbamate?
The InChIKey is NJUVJSHOZDZPSF-HNENSFHCSA-N. The full InChI is InChI=1S/C21H35FN6O3/c1-5-15(22)12-27(3)21(29)30-13-18(28(4)24)19(23)17-11-25-20(14(2)26-17)31-16-9-7-6-8-10-16/h11,15-16H,5-10,12-13,23-24H2,1-4H3/b19-18-.
What are the key properties of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methylpyrazin-2-yl)prop-2-enyl] N-(2-fluorobutyl)-N-methylcarbamate?
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methylpyrazin-2-yl)prop-2-enyl] N-(2-fluorobutyl)-N-methylcarbamate has a molecular weight of 438.55 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methylpyrazin-2-yl)prop-2-enyl] N-(2-fluorobutyl)-N-methylcarbamate is sourced from PubChem (CID 154936069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).