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

C20H34N8O — CID 167298922

IUPACN'-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]cyclopropanecarboximidamide
SMILESCc1nc(/C(N)=C(\CN(N)/N=C(\N)C2CC2)N(C)N)ccc1OC1CCCCC1
InChIInChI=1S/C20H34N8O/c1-13-18(29-15-6-4-3-5-7-15)11-10-16(25-13)19(21)17(27(2)23)12-28(24)26-20(22)14-8-9-14/h10-11,14-15H,3-9,12,21,23-24H2,1-2H3,(H2,22,26)/b19-17-
InChIKeyGKPCWGUSAPIZAK-ZPHPHTNESA-N
MW402.55 g/mol
LogP1.39
Rot. Bonds8

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

N'-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]cyclopropanecarboximidamide (PubChem CID 167298922) has the molecular formula C20H34N8O and a molecular weight of 402.55 g/mol. Its IUPAC name is N'-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]cyclopropanecarboximidamide.

Molecular Properties

Compound NameN'-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]cyclopropanecarboximidamide
PubChem CID167298922
Molecular FormulaC20H34N8O
Molecular Weight402.55 g/mol
Exact Mass402.29
IUPAC NameN'-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]cyclopropanecarboximidamide
SMILESCc1nc(/C(N)=C(\CN(N)/N=C(\N)C2CC2)N(C)N)ccc1OC1CCCCC1
InChIInChI=1S/C20H34N8O/c1-13-18(29-15-6-4-3-5-7-15)11-10-16(25-13)19(21)17(27(2)23)12-28(24)26-20(22)14-8-9-14/h10-11,14-15H,3-9,12,21,23-24H2,1-2H3,(H2,22,26)/b19-17-
InChIKeyGKPCWGUSAPIZAK-ZPHPHTNESA-N
XLogP1.39
TPSA145.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]-1-butyl-1-methylguanidine
CID 167298913
(Z)-5-amino-4-[amino(methyl)amino]-5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)pent-4-en-1-ol
CID 154936315
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-(2H-tetrazol-5-yl)prop-1-en-1-amine
CID 167298819
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
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-(4-cyclopropyltriazol-1-yl)prop-1-en-1-amine
CID 167298671
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 2-methylazetidine-1-carboxylate
CID 154935999
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)oxy]prop-1-en-1-amine
CID 167298872
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-(5-cyclopropyltriazol-1-yl)prop-1-en-1-amine
CID 167298670
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-N'-[cyclopentylmethyl(methyl)amino]sulfanylprop-1-ene-1,3-diamine
CID 166804398
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
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(2-methylpropyl)urea
CID 166804318

Frequently Asked Questions

What is the IUPAC name of N'-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]cyclopropanecarboximidamide?
The IUPAC name of N'-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]cyclopropanecarboximidamide (CID 167298922) is N'-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]cyclopropanecarboximidamide.
What is the SMILES notation for N'-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]cyclopropanecarboximidamide?
The canonical SMILES for N'-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]cyclopropanecarboximidamide is Cc1nc(/C(N)=C(\CN(N)/N=C(\N)C2CC2)N(C)N)ccc1OC1CCCCC1.
What is the InChIKey of N'-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]cyclopropanecarboximidamide?
The InChIKey is GKPCWGUSAPIZAK-ZPHPHTNESA-N. The full InChI is InChI=1S/C20H34N8O/c1-13-18(29-15-6-4-3-5-7-15)11-10-16(25-13)19(21)17(27(2)23)12-28(24)26-20(22)14-8-9-14/h10-11,14-15H,3-9,12,21,23-24H2,1-2H3,(H2,22,26)/b19-17-.
What are the key properties of N'-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]cyclopropanecarboximidamide?
N'-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]cyclopropanecarboximidamide has a molecular weight of 402.55 g/mol, XLogP of 1.39, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]amino]cyclopropanecarboximidamide is sourced from PubChem (CID 167298922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).