2-amino-5-(aminomethyl)-6-methylpyridine-3-carbonitrile;tert-butyl 3-(6-amino-5-cyano-2-methyl-3-pyridinyl)propanoate;methane;hydrochloride

C23H34ClN7O2 — CID 157450482

IUPAC2-amino-5-(aminomethyl)-6-methylpyridine-3-carbonitrile;tert-butyl 3-(6-amino-5-cyano-2-methyl-3-pyridinyl)propanoate;methane;hydrochloride
SMILESC.Cc1nc(N)c(C#N)cc1CCC(=O)OC(C)(C)C.Cc1nc(N)c(C#N)cc1CN.Cl
InChIInChI=1S/C14H19N3O2.C8H10N4.CH4.ClH/c1-9-10(7-11(8-15)13(16)17-9)5-6-12(18)19-14(2,3)4;1-5-6(3-9)2-7(4-10)8(11)12-5;;/h7H,5-6H2,1-4H3,(H2,16,17);2H,3,9H2,1H3,(H2,11,12);1H4;1H
InChIKeyBCIRJDSYYQAAFN-UHFFFAOYSA-N
MW476.03 g/mol
LogP3.48
Rot. Bonds4

About 2-amino-5-(aminomethyl)-6-methylpyridine-3-carbonitrile;tert-butyl 3-(6-amino-5-cyano-2-methyl-3-pyridinyl)propanoate;methane;hydrochloride

2-amino-5-(aminomethyl)-6-methylpyridine-3-carbonitrile;tert-butyl 3-(6-amino-5-cyano-2-methyl-3-pyridinyl)propanoate;methane;hydrochloride (PubChem CID 157450482) has the molecular formula C23H34ClN7O2 and a molecular weight of 476.03 g/mol. Its IUPAC name is 2-amino-5-(aminomethyl)-6-methylpyridine-3-carbonitrile;tert-butyl 3-(6-amino-5-cyano-2-methyl-3-pyridinyl)propanoate;methane;hydrochloride.

Molecular Properties

Compound Name2-amino-5-(aminomethyl)-6-methylpyridine-3-carbonitrile;tert-butyl 3-(6-amino-5-cyano-2-methyl-3-pyridinyl)propanoate;methane;hydrochloride
PubChem CID157450482
Molecular FormulaC23H34ClN7O2
Molecular Weight476.03 g/mol
Exact Mass475.25
IUPAC Name2-amino-5-(aminomethyl)-6-methylpyridine-3-carbonitrile;tert-butyl 3-(6-amino-5-cyano-2-methyl-3-pyridinyl)propanoate;methane;hydrochloride
SMILESC.Cc1nc(N)c(C#N)cc1CCC(=O)OC(C)(C)C.Cc1nc(N)c(C#N)cc1CN.Cl
InChIInChI=1S/C14H19N3O2.C8H10N4.CH4.ClH/c1-9-10(7-11(8-15)13(16)17-9)5-6-12(18)19-14(2,3)4;1-5-6(3-9)2-7(4-10)8(11)12-5;;/h7H,5-6H2,1-4H3,(H2,16,17);2H,3,9H2,1H3,(H2,11,12);1H4;1H
InChIKeyBCIRJDSYYQAAFN-UHFFFAOYSA-N
XLogP3.48
TPSA177.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.03
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 3-(5-cyano-6-methyl-2-pyridinyl)propanoate
CID 68849508
6-amino-5-chloro-2-methylpyridine-3-carbonitrile;5-(aminomethyl)-3-chloro-6-methylpyridin-2-amine;methane;hydrochloride
CID 159882426
tert-butyl 3-(2,6-dicyano-4-pyridinyl)propanoate
CID 22939540
tert-butyl 3-(4-chloro-6-cyano-2-pyridinyl)propanoate
CID 68907838
tert-butyl 3-[2-(aminomethyl)-4-methoxyphenyl]propanoate
CID 142193799
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]propanoate
CID 86623613
tert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate
CID 140529784
tert-butyl 3-[2-(2-cyanophenyl)ethoxy]propanoate
CID 175204212
tert-butyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 728682
ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate
CID 58077318
tert-butyl 2-(5-amino-4-cyanopyrazol-1-yl)acetate
CID 68926068
tert-butyl 3-(6-isocyano-4-methyl-2-pyridinyl)propanoate
CID 59750144

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(aminomethyl)-6-methylpyridine-3-carbonitrile;tert-butyl 3-(6-amino-5-cyano-2-methyl-3-pyridinyl)propanoate;methane;hydrochloride?
The IUPAC name of 2-amino-5-(aminomethyl)-6-methylpyridine-3-carbonitrile;tert-butyl 3-(6-amino-5-cyano-2-methyl-3-pyridinyl)propanoate;methane;hydrochloride (CID 157450482) is 2-amino-5-(aminomethyl)-6-methylpyridine-3-carbonitrile;tert-butyl 3-(6-amino-5-cyano-2-methyl-3-pyridinyl)propanoate;methane;hydrochloride.
What is the SMILES notation for 2-amino-5-(aminomethyl)-6-methylpyridine-3-carbonitrile;tert-butyl 3-(6-amino-5-cyano-2-methyl-3-pyridinyl)propanoate;methane;hydrochloride?
The canonical SMILES for 2-amino-5-(aminomethyl)-6-methylpyridine-3-carbonitrile;tert-butyl 3-(6-amino-5-cyano-2-methyl-3-pyridinyl)propanoate;methane;hydrochloride is C.Cc1nc(N)c(C#N)cc1CCC(=O)OC(C)(C)C.Cc1nc(N)c(C#N)cc1CN.Cl.
What is the InChIKey of 2-amino-5-(aminomethyl)-6-methylpyridine-3-carbonitrile;tert-butyl 3-(6-amino-5-cyano-2-methyl-3-pyridinyl)propanoate;methane;hydrochloride?
The InChIKey is BCIRJDSYYQAAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2.C8H10N4.CH4.ClH/c1-9-10(7-11(8-15)13(16)17-9)5-6-12(18)19-14(2,3)4;1-5-6(3-9)2-7(4-10)8(11)12-5;;/h7H,5-6H2,1-4H3,(H2,16,17);2H,3,9H2,1H3,(H2,11,12);1H4;1H.
What are the key properties of 2-amino-5-(aminomethyl)-6-methylpyridine-3-carbonitrile;tert-butyl 3-(6-amino-5-cyano-2-methyl-3-pyridinyl)propanoate;methane;hydrochloride?
2-amino-5-(aminomethyl)-6-methylpyridine-3-carbonitrile;tert-butyl 3-(6-amino-5-cyano-2-methyl-3-pyridinyl)propanoate;methane;hydrochloride has a molecular weight of 476.03 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(aminomethyl)-6-methylpyridine-3-carbonitrile;tert-butyl 3-(6-amino-5-cyano-2-methyl-3-pyridinyl)propanoate;methane;hydrochloride is sourced from PubChem (CID 157450482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).