N'-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]-N,N-dimethylmethanimidamide

C26H28N6OS — CID 176963623

IUPACN'-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1ccc(Oc2ncsc2-c2ccnc(NC3CCCCC3)n2)c2ccccc12
InChIInChI=1S/C26H28N6OS/c1-32(2)16-28-21-12-13-23(20-11-7-6-10-19(20)21)33-25-24(34-17-29-25)22-14-15-27-26(31-22)30-18-8-4-3-5-9-18/h6-7,10-18H,3-5,8-9H2,1-2H3,(H,27,30,31)/b28-16+
InChIKeyUEXNNEJEHFCQBM-LQKURTRISA-N
MW472.62 g/mol
LogP6.51
Rot. Bonds7

About N'-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]-N,N-dimethylmethanimidamide

N'-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]-N,N-dimethylmethanimidamide (PubChem CID 176963623) has the molecular formula C26H28N6OS and a molecular weight of 472.62 g/mol. Its IUPAC name is N'-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]-N,N-dimethylmethanimidamide
PubChem CID176963623
Molecular FormulaC26H28N6OS
Molecular Weight472.62 g/mol
Exact Mass472.20
IUPAC NameN'-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1ccc(Oc2ncsc2-c2ccnc(NC3CCCCC3)n2)c2ccccc12
InChIInChI=1S/C26H28N6OS/c1-32(2)16-28-21-12-13-23(20-11-7-6-10-19(20)21)33-25-24(34-17-29-25)22-14-15-27-26(31-22)30-18-8-4-3-5-9-18/h6-7,10-18H,3-5,8-9H2,1-2H3,(H,27,30,31)/b28-16+
InChIKeyUEXNNEJEHFCQBM-LQKURTRISA-N
XLogP6.51
TPSA75.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-4-[4-(2-fluorophenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 91454261
4-[4-[3-(1H-benzimidazol-2-ylmethyl)phenoxy]-1,3-thiazol-5-yl]-N-piperidin-3-ylpyrimidin-2-amine
CID 146440216
1-cyclopropyl-N-[4-[[2-methyl-5-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]methanesulfinamide
CID 176963665
tert-butyl (3S)-3-[[4-[4-[5-[(2-chlorophenyl)methyl-methylcarbamoyl]-2-methylphenoxy]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 156558507
N-(1-methylcyclopropyl)-4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalene-1-sulfinamide
CID 176964010
N-cyclopentyl-4-pyridin-2-ylpyrimidin-2-amine
CID 14347203
2-N-cyclopentyl-4-N-methyl-4-N-phenylpyrimidine-2,4-diamine
CID 112884385
2-chloro-N-[4-[[2-methyl-5-[2-(piperidin-3-ylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]benzenesulfinamide
CID 146440348
1-[4-[[5-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]imidazolidin-2-one
CID 176963658
N-[4-[[3-[2-[(1-methylpiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1H-benzimidazol-2-amine
CID 118721233
N-cyclohexyl-4-[2-[3-fluoro-2-methyl-4-(methylsulfonylmethyl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-amine
CID 165072045
4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-cyclohexylpyrimidin-2-amine;4-[4-[4-[(2-chlorophenyl)methylsulfonylmethyl]-3-fluorophenoxy]-1,3-thiazol-5-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 158428605

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]-N,N-dimethylmethanimidamide (CID 176963623) is N'-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1ccc(Oc2ncsc2-c2ccnc(NC3CCCCC3)n2)c2ccccc12.
What is the InChIKey of N'-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]-N,N-dimethylmethanimidamide?
The InChIKey is UEXNNEJEHFCQBM-LQKURTRISA-N. The full InChI is InChI=1S/C26H28N6OS/c1-32(2)16-28-21-12-13-23(20-11-7-6-10-19(20)21)33-25-24(34-17-29-25)22-14-15-27-26(31-22)30-18-8-4-3-5-9-18/h6-7,10-18H,3-5,8-9H2,1-2H3,(H,27,30,31)/b28-16+.
What are the key properties of N'-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]-N,N-dimethylmethanimidamide?
N'-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]-N,N-dimethylmethanimidamide has a molecular weight of 472.62 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]oxy]naphthalen-1-yl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 176963623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).