[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-propylcarbamate

C21H32N6O3 — CID 145423803

IUPAC[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-propylcarbamate
SMILESCCCN(C)C(=O)OC/C(=C(/N)c1ccc(OC2CCCCC2)c(C#N)n1)N(C)N
InChIInChI=1S/C21H32N6O3/c1-4-12-26(2)21(28)29-14-18(27(3)24)20(23)16-10-11-19(17(13-22)25-16)30-15-8-6-5-7-9-15/h10-11,15H,4-9,12,14,23-24H2,1-3H3/b20-18-
InChIKeyKEJXJWNAVMVOID-ZZEZOPTASA-N
MW416.53 g/mol
LogP2.58
Rot. Bonds8

About [(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-propylcarbamate

[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-propylcarbamate (PubChem CID 145423803) has the molecular formula C21H32N6O3 and a molecular weight of 416.53 g/mol. Its IUPAC name is [(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-propylcarbamate.

Molecular Properties

Compound Name[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-propylcarbamate
PubChem CID145423803
Molecular FormulaC21H32N6O3
Molecular Weight416.53 g/mol
Exact Mass416.25
IUPAC Name[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-propylcarbamate
SMILESCCCN(C)C(=O)OC/C(=C(/N)c1ccc(OC2CCCCC2)c(C#N)n1)N(C)N
InChIInChI=1S/C21H32N6O3/c1-4-12-26(2)21(28)29-14-18(27(3)24)20(23)16-10-11-19(17(13-22)25-16)30-15-8-6-5-7-9-15/h10-11,15H,4-9,12,14,23-24H2,1-3H3/b20-18-
InChIKeyKEJXJWNAVMVOID-ZZEZOPTASA-N
XLogP2.58
TPSA130.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.58
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-(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-methoxy-2-pyridinyl)prop-2-enyl] N-methyl-N-propylcarbamate
CID 154936338
[(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-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-(trifluoromethyl)-2-pyridinyl]prop-2-enyl] N-cyclopentyl-N-methylcarbamate;ethene
CID 145423869
[(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-[1-[(2S)-2-methylcyclopropyl]ethyl]carbamate
CID 154936077
[(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-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-6-methyl-2-pyridinyl)prop-2-enyl] 2-methylazetidine-1-carboxylate
CID 154935999
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-(1-propylcyclopropyl)carbamate
CID 145423829

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-propylcarbamate?
The IUPAC name of [(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-propylcarbamate (CID 145423803) is [(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-propylcarbamate.
What is the SMILES notation for [(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-propylcarbamate?
The canonical SMILES for [(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-propylcarbamate is CCCN(C)C(=O)OC/C(=C(/N)c1ccc(OC2CCCCC2)c(C#N)n1)N(C)N.
What is the InChIKey of [(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-propylcarbamate?
The InChIKey is KEJXJWNAVMVOID-ZZEZOPTASA-N. The full InChI is InChI=1S/C21H32N6O3/c1-4-12-26(2)21(28)29-14-18(27(3)24)20(23)16-10-11-19(17(13-22)25-16)30-15-8-6-5-7-9-15/h10-11,15H,4-9,12,14,23-24H2,1-3H3/b20-18-.
What are the key properties of [(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-propylcarbamate?
[(Z)-3-amino-2-[amino(methyl)amino]-3-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-propylcarbamate has a molecular weight of 416.53 g/mol, XLogP of 2.58, 8 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-(6-cyano-5-cyclohexyloxy-2-pyridinyl)prop-2-enyl] N-methyl-N-propylcarbamate is sourced from PubChem (CID 145423803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).