[3-[[5-[amino(hydroxy)methyl]-2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium

C18H28N9O+ — CID 143890590

IUPAC[3-[[5-[amino(hydroxy)methyl]-2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium
SMILES[H]/N=C/C=N\[NH2+]c1cccc(Nc2nc(N[C@@H](CN)C(C)C)ncc2C(N)O)c1
InChIInChI=1S/C18H27N9O/c1-11(2)15(9-20)25-18-22-10-14(16(21)28)17(26-18)24-12-4-3-5-13(8-12)27-23-7-6-19/h3-8,10-11,15-16,19,27-28H,9,20-21H2,1-2H3,(H2,22,24,25,26)/p+1/b19-6+,23-7-/t15-,16?/m0/s1
InChIKeyICGWJVSLXQLTLL-KOGMXSPGSA-O
MW386.48 g/mol
LogP0.40
Rot. Bonds10

About [3-[[5-[amino(hydroxy)methyl]-2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium

[3-[[5-[amino(hydroxy)methyl]-2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium (PubChem CID 143890590) has the molecular formula C18H28N9O+ and a molecular weight of 386.48 g/mol. Its IUPAC name is [3-[[5-[amino(hydroxy)methyl]-2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium.

Molecular Properties

Compound Name[3-[[5-[amino(hydroxy)methyl]-2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium
PubChem CID143890590
Molecular FormulaC18H28N9O+
Molecular Weight386.48 g/mol
Exact Mass386.24
IUPAC Name[3-[[5-[amino(hydroxy)methyl]-2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium
SMILES[H]/N=C/C=N\[NH2+]c1cccc(Nc2nc(N[C@@H](CN)C(C)C)ncc2C(N)O)c1
InChIInChI=1S/C18H27N9O/c1-11(2)15(9-20)25-18-22-10-14(16(21)28)17(26-18)24-12-4-3-5-13(8-12)27-23-7-6-19/h3-8,10-11,15-16,19,27-28H,9,20-21H2,1-2H3,(H2,22,24,25,26)/p+1/b19-6+,23-7-/t15-,16?/m0/s1
InChIKeyICGWJVSLXQLTLL-KOGMXSPGSA-O
XLogP0.40
TPSA174.93 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 50.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-[[5-[amino(hydroxy)methyl]-2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium with MolForge

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Related Compounds

[3-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]-(2-iminoethylideneamino)azanium
CID 147655393
[3-[[2-(3-aminopropylamino)-5-carbamoylpyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium
CID 143890460
amino-[2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-4-methoxyanilino]pyrimidin-5-yl]methanol
CID 143890381
[3-[(2-amino-5-carbamoylpyrimidin-4-yl)amino]-5-bromophenyl]-(2-iminoethylideneamino)azanium
CID 163891415
[2-bromo-5-[[5-carbamoyl-2-[[(1R)-3-methylcyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium
CID 143890643
[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-5-methoxyphenyl]-[(Z)-2-iminoethylideneamino]azanium
CID 143890615
[3-[[3-carbamoyl-6-[[2,2-difluoro-6-(methylamino)cyclohexyl]amino]-5-fluoro-2-pyridinyl]amino]phenyl]-(2-iminoethylideneamino)azanium
CID 163913054
2-(2-aminoethylamino)-4-[3-[2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide
CID 146884271
[5-[[2-[[(1S,2S)-2-aminocyclohexyl]methylamino]-5-carbamoylpyrimidin-4-yl]amino]-2-methylphenyl]-[(Z)-2-iminoethylideneamino]azanium
CID 143890343
2-[(4-amino-3-methyl-1-oxobutan-2-yl)amino]-4-(3-ethylanilino)pyrimidine-5-carboxamide
CID 87233043
(2S)-3-methyl-2-N-phenylbutane-1,2-diamine
CID 25323651
2-N-(4,6-dimethylpyrimidin-2-yl)-3-methylbutane-1,2-diamine
CID 65192439

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[amino(hydroxy)methyl]-2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium?
The IUPAC name of [3-[[5-[amino(hydroxy)methyl]-2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium (CID 143890590) is [3-[[5-[amino(hydroxy)methyl]-2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium.
What is the SMILES notation for [3-[[5-[amino(hydroxy)methyl]-2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium?
The canonical SMILES for [3-[[5-[amino(hydroxy)methyl]-2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium is [H]/N=C/C=N\[NH2+]c1cccc(Nc2nc(N[C@@H](CN)C(C)C)ncc2C(N)O)c1.
What is the InChIKey of [3-[[5-[amino(hydroxy)methyl]-2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium?
The InChIKey is ICGWJVSLXQLTLL-KOGMXSPGSA-O. The full InChI is InChI=1S/C18H27N9O/c1-11(2)15(9-20)25-18-22-10-14(16(21)28)17(26-18)24-12-4-3-5-13(8-12)27-23-7-6-19/h3-8,10-11,15-16,19,27-28H,9,20-21H2,1-2H3,(H2,22,24,25,26)/p+1/b19-6+,23-7-/t15-,16?/m0/s1.
What are the key properties of [3-[[5-[amino(hydroxy)methyl]-2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium?
[3-[[5-[amino(hydroxy)methyl]-2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium has a molecular weight of 386.48 g/mol, XLogP of 0.40, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-[amino(hydroxy)methyl]-2-[[(2R)-1-amino-3-methylbutan-2-yl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium is sourced from PubChem (CID 143890590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).