1-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-methylpropan-2-ol

C18H25N7O3S — CID 156623775

IUPAC1-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-methylpropan-2-ol
SMILES[C-]#[N+]c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1cn(CC(C)(C)O)cn1
InChIInChI=1S/C18H25N7O3S/c1-18(2,26)11-24-10-15(21-12-24)16-14(19-3)9-20-17(23-16)22-13-5-7-25(8-6-13)29(4,27)28/h9-10,12-13,26H,5-8,11H2,1-2,4H3,(H,20,22,23)
InChIKeyZAVHDZBLBPNQKP-UHFFFAOYSA-N
MW419.51 g/mol
LogP1.50
Rot. Bonds6

About 1-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-methylpropan-2-ol

1-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-methylpropan-2-ol (PubChem CID 156623775) has the molecular formula C18H25N7O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is 1-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-methylpropan-2-ol
PubChem CID156623775
Molecular FormulaC18H25N7O3S
Molecular Weight419.51 g/mol
Exact Mass419.17
IUPAC Name1-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-methylpropan-2-ol
SMILES[C-]#[N+]c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1cn(CC(C)(C)O)cn1
InChIInChI=1S/C18H25N7O3S/c1-18(2,26)11-24-10-15(21-12-24)16-14(19-3)9-20-17(23-16)22-13-5-7-25(8-6-13)29(4,27)28/h9-10,12-13,26H,5-8,11H2,1-2,4H3,(H,20,22,23)
InChIKeyZAVHDZBLBPNQKP-UHFFFAOYSA-N
XLogP1.50
TPSA117.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-1-[3-isocyano-5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophen-2-yl]ethanol
CID 171468998
[4-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclohexyl]methanol
CID 155765532
trans-(1R,2R)-2-[[3-chloro-4-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methylamino]cyclopentan-1-ol
CID 155765516
4-[1-[2-chloro-4-[[(4-methylsulfonylcyclohexyl)amino]methyl]phenyl]pyrazol-4-yl]-5-isocyano-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 155765385
[5-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol
CID 167193691
N-ethyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 169183740
[6-(difluoromethyl)-5-[4-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-pyridinyl]methanol
CID 159540142
3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-(3-methylbut-2-enyl)pyridin-2-one
CID 171483362
N-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-2-amine
CID 175728686
2-methyl-1-[4-[5-methyl-2-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol
CID 161049726
N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine
CID 171468969
3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
CID 171483365

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-methylpropan-2-ol (CID 156623775) is 1-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-methylpropan-2-ol is [C-]#[N+]c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1cn(CC(C)(C)O)cn1.
What is the InChIKey of 1-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is ZAVHDZBLBPNQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O3S/c1-18(2,26)11-24-10-15(21-12-24)16-14(19-3)9-20-17(23-16)22-13-5-7-25(8-6-13)29(4,27)28/h9-10,12-13,26H,5-8,11H2,1-2,4H3,(H,20,22,23).
What are the key properties of 1-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-methylpropan-2-ol?
1-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 419.51 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-isocyano-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 156623775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).