(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-(4-cyclopropyltriazol-1-yl)prop-1-en-1-amine

C21H31N7O — CID 167298671

IUPAC(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-(4-cyclopropyltriazol-1-yl)prop-1-en-1-amine
SMILESCc1nc(/C(N)=C(\Cn2cc(C3CC3)nn2)N(C)N)ccc1OC1CCCCC1
InChIInChI=1S/C21H31N7O/c1-14-20(29-16-6-4-3-5-7-16)11-10-17(24-14)21(22)19(27(2)23)13-28-12-18(25-26-28)15-8-9-15/h10-12,15-16H,3-9,13,22-23H2,1-2H3/b21-19-
InChIKeyBLUMCWRNPJSZAQ-VZCXRCSSSA-N
MW397.53 g/mol
LogP2.70
Rot. Bonds7

About (Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-(4-cyclopropyltriazol-1-yl)prop-1-en-1-amine

(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-(4-cyclopropyltriazol-1-yl)prop-1-en-1-amine (PubChem CID 167298671) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is (Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-(4-cyclopropyltriazol-1-yl)prop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-(4-cyclopropyltriazol-1-yl)prop-1-en-1-amine
PubChem CID167298671
Molecular FormulaC21H31N7O
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC Name(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-(4-cyclopropyltriazol-1-yl)prop-1-en-1-amine
SMILESCc1nc(/C(N)=C(\Cn2cc(C3CC3)nn2)N(C)N)ccc1OC1CCCCC1
InChIInChI=1S/C21H31N7O/c1-14-20(29-16-6-4-3-5-7-16)11-10-17(24-14)21(22)19(27(2)23)13-28-12-18(25-26-28)15-8-9-15/h10-12,15-16H,3-9,13,22-23H2,1-2H3/b21-19-
InChIKeyBLUMCWRNPJSZAQ-VZCXRCSSSA-N
XLogP2.70
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-(4-cyclopropyltriazol-1-yl)prop-1-en-1-amine?
The IUPAC name of (Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-(4-cyclopropyltriazol-1-yl)prop-1-en-1-amine (CID 167298671) is (Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-(4-cyclopropyltriazol-1-yl)prop-1-en-1-amine.
What is the SMILES notation for (Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-(4-cyclopropyltriazol-1-yl)prop-1-en-1-amine?
The canonical SMILES for (Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-(4-cyclopropyltriazol-1-yl)prop-1-en-1-amine is Cc1nc(/C(N)=C(\Cn2cc(C3CC3)nn2)N(C)N)ccc1OC1CCCCC1.
What is the InChIKey of (Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-(4-cyclopropyltriazol-1-yl)prop-1-en-1-amine?
The InChIKey is BLUMCWRNPJSZAQ-VZCXRCSSSA-N. The full InChI is InChI=1S/C21H31N7O/c1-14-20(29-16-6-4-3-5-7-16)11-10-17(24-14)21(22)19(27(2)23)13-28-12-18(25-26-28)15-8-9-15/h10-12,15-16H,3-9,13,22-23H2,1-2H3/b21-19-.
What are the key properties of (Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-(4-cyclopropyltriazol-1-yl)prop-1-en-1-amine?
(Z)-2-[amino(methyl)amino]-1-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-(4-cyclopropyltriazol-1-yl)prop-1-en-1-amine has a molecular weight of 397.53 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 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)-3-(4-cyclopropyltriazol-1-yl)prop-1-en-1-amine is sourced from PubChem (CID 167298671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).