3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[(3-cyano-1-methyl-3H-indol-1-ium-6-yl)amino]-1,2,4-triazine-6-carboxamide

C18H20N9O2+ — CID 123323850

IUPAC3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[(3-cyano-1-methyl-3H-indol-1-ium-6-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCC[C@@H](Nc1nnc(C(N)=O)c(Nc2ccc3c(c2)[N+](C)=CC3C#N)n1)C(N)=O
InChIInChI=1S/C18H19N9O2/c1-3-12(15(20)28)23-18-24-17(14(16(21)29)25-26-18)22-10-4-5-11-9(7-19)8-27(2)13(11)6-10/h4-6,8-9,12H,3H2,1-2H3,(H5-,20,21,22,23,24,26,28,29)/p+1/t9?,12-/m1/s1
InChIKeyDCVAHTSAAIUYNG-FFFFSGIJSA-O
MW394.42 g/mol
LogP0.36
Rot. Bonds7

About 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[(3-cyano-1-methyl-3H-indol-1-ium-6-yl)amino]-1,2,4-triazine-6-carboxamide

3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[(3-cyano-1-methyl-3H-indol-1-ium-6-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 123323850) has the molecular formula C18H20N9O2+ and a molecular weight of 394.42 g/mol. Its IUPAC name is 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[(3-cyano-1-methyl-3H-indol-1-ium-6-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[(3-cyano-1-methyl-3H-indol-1-ium-6-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID123323850
Molecular FormulaC18H20N9O2+
Molecular Weight394.42 g/mol
Exact Mass394.17
IUPAC Name3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[(3-cyano-1-methyl-3H-indol-1-ium-6-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCC[C@@H](Nc1nnc(C(N)=O)c(Nc2ccc3c(c2)[N+](C)=CC3C#N)n1)C(N)=O
InChIInChI=1S/C18H19N9O2/c1-3-12(15(20)28)23-18-24-17(14(16(21)29)25-26-18)22-10-4-5-11-9(7-19)8-27(2)13(11)6-10/h4-6,8-9,12H,3H2,1-2H3,(H5-,20,21,22,23,24,26,28,29)/p+1/t9?,12-/m1/s1
InChIKeyDCVAHTSAAIUYNG-FFFFSGIJSA-O
XLogP0.36
TPSA175.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[(3-cyano-1-methyl-3H-indol-1-ium-6-yl)amino]-1,2,4-triazine-6-carboxamide with MolForge

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Related Compounds

3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(3-methylanilino)-1,2,4-triazine-6-carboxamide
CID 118097526
3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[3,4-bis(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide
CID 72704662
3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(3-chloro-4-methoxyanilino)-1,2,4-triazine-6-carboxamide
CID 118097618
3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-(1,3-benzothiazol-5-ylamino)-1,2,4-triazine-6-carboxamide
CID 140627277
3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(3,4-dichloroanilino)-1,2,4-triazine-6-carboxamide
CID 72704858
3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-(1H-indol-6-ylamino)-1,2,4-triazine-6-carboxamide
CID 118097876
3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-[(1-methylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide
CID 118097631
3-[[(2R)-1-amino-4,4-difluoro-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide
CID 118097603
3-[[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-(quinolin-6-ylamino)-1,2,4-triazine-6-carboxamide
CID 72705614
3-[[(2S,3R)-2-amino-5-methylhexan-3-yl]amino]-5-[(2-ethylindazol-6-yl)amino]-1,2,4-triazine-6-carboxamide
CID 89484438
(2R)-2-[[5-cyano-4-[3-(3-methyl-2-pyridinyl)anilino]-6-phenylmethoxypyrimidin-2-yl]amino]butanamide
CID 159806385
2-(4-iodoanilino)butanamide
CID 62900403

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[(3-cyano-1-methyl-3H-indol-1-ium-6-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[(3-cyano-1-methyl-3H-indol-1-ium-6-yl)amino]-1,2,4-triazine-6-carboxamide (CID 123323850) is 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[(3-cyano-1-methyl-3H-indol-1-ium-6-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[(3-cyano-1-methyl-3H-indol-1-ium-6-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[(3-cyano-1-methyl-3H-indol-1-ium-6-yl)amino]-1,2,4-triazine-6-carboxamide is CC[C@@H](Nc1nnc(C(N)=O)c(Nc2ccc3c(c2)[N+](C)=CC3C#N)n1)C(N)=O.
What is the InChIKey of 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[(3-cyano-1-methyl-3H-indol-1-ium-6-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is DCVAHTSAAIUYNG-FFFFSGIJSA-O. The full InChI is InChI=1S/C18H19N9O2/c1-3-12(15(20)28)23-18-24-17(14(16(21)29)25-26-18)22-10-4-5-11-9(7-19)8-27(2)13(11)6-10/h4-6,8-9,12H,3H2,1-2H3,(H5-,20,21,22,23,24,26,28,29)/p+1/t9?,12-/m1/s1.
What are the key properties of 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[(3-cyano-1-methyl-3H-indol-1-ium-6-yl)amino]-1,2,4-triazine-6-carboxamide?
3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[(3-cyano-1-methyl-3H-indol-1-ium-6-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 394.42 g/mol, XLogP of 0.36, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-amino-1-oxobutan-2-yl]amino]-5-[(3-cyano-1-methyl-3H-indol-1-ium-6-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 123323850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).