(Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine

C25H38N6OS — CID 166804259

IUPAC(Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine
SMILESCc1nc(/C(N)=C(\CNN(C)SCc2ccccc2)N(C)N)ccc1O[C@H]1CCCC(C)C1
InChIInChI=1S/C25H38N6OS/c1-18-9-8-12-21(15-18)32-24-14-13-22(29-19(24)2)25(26)23(30(3)27)16-28-31(4)33-17-20-10-6-5-7-11-20/h5-7,10-11,13-14,18,21,28H,8-9,12,15-17,26-27H2,1-4H3/b25-23-/t18?,21-/m0/s1
InChIKeyGLAZXVQBAIVBMO-BOLIALKOSA-N
MW470.69 g/mol
LogP4.07
Rot. Bonds10

About (Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine

(Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine (PubChem CID 166804259) has the molecular formula C25H38N6OS and a molecular weight of 470.69 g/mol. Its IUPAC name is (Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine
PubChem CID166804259
Molecular FormulaC25H38N6OS
Molecular Weight470.69 g/mol
Exact Mass470.28
IUPAC Name(Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine
SMILESCc1nc(/C(N)=C(\CNN(C)SCc2ccccc2)N(C)N)ccc1O[C@H]1CCCC(C)C1
InChIInChI=1S/C25H38N6OS/c1-18-9-8-12-21(15-18)32-24-14-13-22(29-19(24)2)25(26)23(30(3)27)16-28-31(4)33-17-20-10-6-5-7-11-20/h5-7,10-11,13-14,18,21,28H,8-9,12,15-17,26-27H2,1-4H3/b25-23-/t18?,21-/m0/s1
InChIKeyGLAZXVQBAIVBMO-BOLIALKOSA-N
XLogP4.07
TPSA92.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.69
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzylurea
CID 167106038
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-benzyl-1-methylurea
CID 166804141
(Z)-2-[amino(methyl)amino]-N'-(2-benzyltetrazol-5-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-ene-1,3-diamine
CID 167298501
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-[5-(3-hydroxycyclohexyl)oxy-6-methyl-2-pyridinyl]prop-2-enyl]-3-benzyl-1-methylurea
CID 167106075
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[cyclopentylmethyl(methyl)amino]sulfanylprop-1-ene-1,3-diamine
CID 166804398
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-(4-phenyl-1,3,5-triazin-2-yl)prop-1-ene-1,3-diamine
CID 167262322
methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 166804155
(Z)-3-[amino-[(Z)-2-amino-3-phenylprop-1-enyl]amino]-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-en-1-amine
CID 167298322
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-[(1S)-1-phenylethyl]urea
CID 166804406
(Z)-6-amino-5-[amino(methyl)amino]-N-benzyl-6-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N-methylhex-5-enamide
CID 154936062
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-(5-phenyl-1,2,4-oxadiazol-3-yl)prop-1-ene-1,3-diamine
CID 167298766
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-(3-methylbutan-2-yl)urea
CID 166804321

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine?
The IUPAC name of (Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine (CID 166804259) is (Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine.
What is the SMILES notation for (Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine?
The canonical SMILES for (Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine is Cc1nc(/C(N)=C(\CNN(C)SCc2ccccc2)N(C)N)ccc1O[C@H]1CCCC(C)C1.
What is the InChIKey of (Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine?
The InChIKey is GLAZXVQBAIVBMO-BOLIALKOSA-N. The full InChI is InChI=1S/C25H38N6OS/c1-18-9-8-12-21(15-18)32-24-14-13-22(29-19(24)2)25(26)23(30(3)27)16-28-31(4)33-17-20-10-6-5-7-11-20/h5-7,10-11,13-14,18,21,28H,8-9,12,15-17,26-27H2,1-4H3/b25-23-/t18?,21-/m0/s1.
What are the key properties of (Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine?
(Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine has a molecular weight of 470.69 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[amino(methyl)amino]-3-(2-benzylsulfanyl-2-methylhydrazinyl)-1-[6-methyl-5-[(1S)-3-methylcyclohexyl]oxy-2-pyridinyl]prop-1-en-1-amine is sourced from PubChem (CID 166804259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).