1-[4-[[6-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate

C25H36N5O4S- — CID 174510491

IUPAC1-[4-[[6-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate
SMILESCC(Cc1ccc(Nc2cc(N(C)CC3CCN(C(=O)OC(C)(C)C)CC3)ncn2)cc1)S(=O)[O-]
InChIInChI=1S/C25H37N5O4S/c1-18(35(32)33)14-19-6-8-21(9-7-19)28-22-15-23(27-17-26-22)29(5)16-20-10-12-30(13-11-20)24(31)34-25(2,3)4/h6-9,15,17-18,20H,10-14,16H2,1-5H3,(H,32,33)(H,26,27,28)/p-1
InChIKeyGWVQPISHOBLNBA-UHFFFAOYSA-M
MW502.66 g/mol
LogP4.11
Rot. Bonds8

About 1-[4-[[6-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate

1-[4-[[6-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate (PubChem CID 174510491) has the molecular formula C25H36N5O4S- and a molecular weight of 502.66 g/mol. Its IUPAC name is 1-[4-[[6-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate.

Molecular Properties

Compound Name1-[4-[[6-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate
PubChem CID174510491
Molecular FormulaC25H36N5O4S-
Molecular Weight502.66 g/mol
Exact Mass502.25
IUPAC Name1-[4-[[6-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate
SMILESCC(Cc1ccc(Nc2cc(N(C)CC3CCN(C(=O)OC(C)(C)C)CC3)ncn2)cc1)S(=O)[O-]
InChIInChI=1S/C25H37N5O4S/c1-18(35(32)33)14-19-6-8-21(9-7-19)28-22-15-23(27-17-26-22)29(5)16-20-10-12-30(13-11-20)24(31)34-25(2,3)4/h6-9,15,17-18,20H,10-14,16H2,1-5H3,(H,32,33)(H,26,27,28)/p-1
InChIKeyGWVQPISHOBLNBA-UHFFFAOYSA-M
XLogP4.11
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[6-[[1-(2,2-dimethylpropanoyloxy)piperidin-4-yl]methyl-methylamino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate
CID 174713425
tert-butyl 4-[[methyl-[6-(4-propan-2-ylsulfanylanilino)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 11511160
tert-butyl 4-[[[6-(3,5-dimethoxyanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11698241
tert-butyl 4-[[[6-(2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11538916
tert-butyl 4-[[[6-[(5-fluoro-2-pyridinyl)amino]pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11502566
tert-butyl [4-[[methyl-[6-[4-(1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate
CID 69161109
4-[[[6-(4-butanoylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylic acid
CID 141132596
tert-butyl [4-[[methyl-[6-[4-[(2-oxo-1,3-oxazolidin-4-yl)methyl]anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate
CID 69161451
tert-butyl 4-[[[6-(2-fluoro-N-methyl-4-methylsulfonylanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11584285
2-methylpropyl 4-[[[6-(4-ethoxycarbonyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
CID 11670315
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647831
tert-butyl 4-[[methyl-(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 139027539

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate?
The IUPAC name of 1-[4-[[6-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate (CID 174510491) is 1-[4-[[6-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate.
What is the SMILES notation for 1-[4-[[6-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate?
The canonical SMILES for 1-[4-[[6-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate is CC(Cc1ccc(Nc2cc(N(C)CC3CCN(C(=O)OC(C)(C)C)CC3)ncn2)cc1)S(=O)[O-].
What is the InChIKey of 1-[4-[[6-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate?
The InChIKey is GWVQPISHOBLNBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H37N5O4S/c1-18(35(32)33)14-19-6-8-21(9-7-19)28-22-15-23(27-17-26-22)29(5)16-20-10-12-30(13-11-20)24(31)34-25(2,3)4/h6-9,15,17-18,20H,10-14,16H2,1-5H3,(H,32,33)(H,26,27,28)/p-1.
What are the key properties of 1-[4-[[6-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate?
1-[4-[[6-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate has a molecular weight of 502.66 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-[methyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]amino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfinate is sourced from PubChem (CID 174510491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).