(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[cyclopentylmethyl(methyl)amino]sulfanylprop-1-ene-1,3-diamine

C23H40N6OS — CID 166804398

IUPAC(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[cyclopentylmethyl(methyl)amino]sulfanylprop-1-ene-1,3-diamine
SMILESCc1nc(/C(N)=C(\CNSN(C)CC2CCCC2)N(C)N)ccc1OC1CCCCC1
InChIInChI=1S/C23H40N6OS/c1-17-22(30-19-11-5-4-6-12-19)14-13-20(27-17)23(24)21(29(3)25)15-26-31-28(2)16-18-9-7-8-10-18/h13-14,18-19,26H,4-12,15-16,24-25H2,1-3H3/b23-21-
InChIKeyKJLHWTMTACRDDT-LNVKXUELSA-N
MW448.68 g/mol
LogP3.81
Rot. Bonds10

About (Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[cyclopentylmethyl(methyl)amino]sulfanylprop-1-ene-1,3-diamine

(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[cyclopentylmethyl(methyl)amino]sulfanylprop-1-ene-1,3-diamine (PubChem CID 166804398) has the molecular formula C23H40N6OS and a molecular weight of 448.68 g/mol. Its IUPAC name is (Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[cyclopentylmethyl(methyl)amino]sulfanylprop-1-ene-1,3-diamine.

Molecular Properties

Compound Name(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[cyclopentylmethyl(methyl)amino]sulfanylprop-1-ene-1,3-diamine
PubChem CID166804398
Molecular FormulaC23H40N6OS
Molecular Weight448.68 g/mol
Exact Mass448.30
IUPAC Name(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[cyclopentylmethyl(methyl)amino]sulfanylprop-1-ene-1,3-diamine
SMILESCc1nc(/C(N)=C(\CNSN(C)CC2CCCC2)N(C)N)ccc1OC1CCCCC1
InChIInChI=1S/C23H40N6OS/c1-17-22(30-19-11-5-4-6-12-19)14-13-20(27-17)23(24)21(29(3)25)15-26-31-28(2)16-18-9-7-8-10-18/h13-14,18-19,26H,4-12,15-16,24-25H2,1-3H3/b23-21-
InChIKeyKJLHWTMTACRDDT-LNVKXUELSA-N
XLogP3.81
TPSA92.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.68
LogP ≤ 53.81
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]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[cyclopentylmethyl(methyl)amino]sulfanylprop-1-ene-1,3-diamine with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 166804155
(Z)-5-amino-4-[amino(methyl)amino]-5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)pent-4-en-1-ol
CID 154936315
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(2-methylpropyl)urea
CID 166804318
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
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[5-(cyclopropylmethyl)-1,3,4-oxadiazol-2-yl]prop-1-ene-1,3-diamine
CID 167298559
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(3-methylbutyl)urea
CID 166804370
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
butan-2-yl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 166804323
3-methoxypropyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 166804132
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-(cyclobutylmethyl)carbamate;formic acid
CID 145423765
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-cyclobutyltriazol-4-yl)-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-1-ene-1,3-diamine
CID 167298437

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[cyclopentylmethyl(methyl)amino]sulfanylprop-1-ene-1,3-diamine?
The IUPAC name of (Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[cyclopentylmethyl(methyl)amino]sulfanylprop-1-ene-1,3-diamine (CID 166804398) is (Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[cyclopentylmethyl(methyl)amino]sulfanylprop-1-ene-1,3-diamine.
What is the SMILES notation for (Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[cyclopentylmethyl(methyl)amino]sulfanylprop-1-ene-1,3-diamine?
The canonical SMILES for (Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[cyclopentylmethyl(methyl)amino]sulfanylprop-1-ene-1,3-diamine is Cc1nc(/C(N)=C(\CNSN(C)CC2CCCC2)N(C)N)ccc1OC1CCCCC1.
What is the InChIKey of (Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[cyclopentylmethyl(methyl)amino]sulfanylprop-1-ene-1,3-diamine?
The InChIKey is KJLHWTMTACRDDT-LNVKXUELSA-N. The full InChI is InChI=1S/C23H40N6OS/c1-17-22(30-19-11-5-4-6-12-19)14-13-20(27-17)23(24)21(29(3)25)15-26-31-28(2)16-18-9-7-8-10-18/h13-14,18-19,26H,4-12,15-16,24-25H2,1-3H3/b23-21-.
What are the key properties of (Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[cyclopentylmethyl(methyl)amino]sulfanylprop-1-ene-1,3-diamine?
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[cyclopentylmethyl(methyl)amino]sulfanylprop-1-ene-1,3-diamine has a molecular weight of 448.68 g/mol, XLogP of 3.81, 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]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[cyclopentylmethyl(methyl)amino]sulfanylprop-1-ene-1,3-diamine is sourced from PubChem (CID 166804398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).