[2-bromo-5-[[5-carbamoyl-2-[[(1R)-3-methylcyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium

C20H26BrN8O+ — CID 143890643

IUPAC[2-bromo-5-[[5-carbamoyl-2-[[(1R)-3-methylcyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium
SMILES[H]/N=C/C=N\[NH2+]c1cc(Nc2nc(N[C@@H]3CCCC(C)C3)ncc2C(N)=O)ccc1Br
InChIInChI=1S/C20H25BrN8O/c1-12-3-2-4-13(9-12)27-20-24-11-15(18(23)30)19(28-20)26-14-5-6-16(21)17(10-14)29-25-8-7-22/h5-8,10-13,22,29H,2-4,9H2,1H3,(H2,23,30)(H2,24,26,27,28)/p+1/b22-7+,25-8-/t12?,13-/m1/s1
InChIKeyMZDRHFLRGMICBN-JARNMBNGSA-O
MW474.39 g/mol
LogP2.90
Rot. Bonds8

About [2-bromo-5-[[5-carbamoyl-2-[[(1R)-3-methylcyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium

[2-bromo-5-[[5-carbamoyl-2-[[(1R)-3-methylcyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium (PubChem CID 143890643) has the molecular formula C20H26BrN8O+ and a molecular weight of 474.39 g/mol. Its IUPAC name is [2-bromo-5-[[5-carbamoyl-2-[[(1R)-3-methylcyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium.

Molecular Properties

Compound Name[2-bromo-5-[[5-carbamoyl-2-[[(1R)-3-methylcyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium
PubChem CID143890643
Molecular FormulaC20H26BrN8O+
Molecular Weight474.39 g/mol
Exact Mass473.14
IUPAC Name[2-bromo-5-[[5-carbamoyl-2-[[(1R)-3-methylcyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium
SMILES[H]/N=C/C=N\[NH2+]c1cc(Nc2nc(N[C@@H]3CCCC(C)C3)ncc2C(N)=O)ccc1Br
InChIInChI=1S/C20H25BrN8O/c1-12-3-2-4-13(9-12)27-20-24-11-15(18(23)30)19(28-20)26-14-5-6-16(21)17(10-14)29-25-8-7-22/h5-8,10-13,22,29H,2-4,9H2,1H3,(H2,23,30)(H2,24,26,27,28)/p+1/b22-7+,25-8-/t12?,13-/m1/s1
InChIKeyMZDRHFLRGMICBN-JARNMBNGSA-O
XLogP2.90
TPSA145.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 52.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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'}

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Related Compounds

[5-[[2-[[(1S,2S)-2-aminocyclohexyl]methylamino]-5-carbamoylpyrimidin-4-yl]amino]-2-methylphenyl]-[(Z)-2-iminoethylideneamino]azanium
CID 143890343
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-bromo-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide
CID 143890369
[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]-5-methoxyphenyl]-[(Z)-2-iminoethylideneamino]azanium
CID 143890615
[3-[[2-(3-aminopropylamino)-5-carbamoylpyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium
CID 143890460
[3-[(2-amino-5-carbamoylpyrimidin-4-yl)amino]-5-bromophenyl]-(2-iminoethylideneamino)azanium
CID 163891415
[3-[[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]-(2-iminoethylideneamino)azanium
CID 147655393
[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
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(Z)-1-amino-3-iminoprop-1-enyl]anilino]pyrimidine-5-carboxamide
CID 143890502
4-(3-methylanilino)-2-[[(3S)-piperidin-3-yl]amino]pyrimidine-5-carboxamide
CID 56671791
2-[(2-aminocyclopentyl)amino]-4-(3-methylanilino)pyrimidine-5-carboxamide
CID 57472084
2-[[(1R,3S)-3-hydroxy-2-iminocyclohexyl]amino]-4-[3-(triazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 143890456

Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-[[5-carbamoyl-2-[[(1R)-3-methylcyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium?
The IUPAC name of [2-bromo-5-[[5-carbamoyl-2-[[(1R)-3-methylcyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium (CID 143890643) is [2-bromo-5-[[5-carbamoyl-2-[[(1R)-3-methylcyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium.
What is the SMILES notation for [2-bromo-5-[[5-carbamoyl-2-[[(1R)-3-methylcyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium?
The canonical SMILES for [2-bromo-5-[[5-carbamoyl-2-[[(1R)-3-methylcyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium is [H]/N=C/C=N\[NH2+]c1cc(Nc2nc(N[C@@H]3CCCC(C)C3)ncc2C(N)=O)ccc1Br.
What is the InChIKey of [2-bromo-5-[[5-carbamoyl-2-[[(1R)-3-methylcyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium?
The InChIKey is MZDRHFLRGMICBN-JARNMBNGSA-O. The full InChI is InChI=1S/C20H25BrN8O/c1-12-3-2-4-13(9-12)27-20-24-11-15(18(23)30)19(28-20)26-14-5-6-16(21)17(10-14)29-25-8-7-22/h5-8,10-13,22,29H,2-4,9H2,1H3,(H2,23,30)(H2,24,26,27,28)/p+1/b22-7+,25-8-/t12?,13-/m1/s1.
What are the key properties of [2-bromo-5-[[5-carbamoyl-2-[[(1R)-3-methylcyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium?
[2-bromo-5-[[5-carbamoyl-2-[[(1R)-3-methylcyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium has a molecular weight of 474.39 g/mol, XLogP of 2.90, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-[[5-carbamoyl-2-[[(1R)-3-methylcyclohexyl]amino]pyrimidin-4-yl]amino]phenyl]-[(Z)-2-iminoethylideneamino]azanium is sourced from PubChem (CID 143890643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).