tert-butyl 4-[[5-[(3,5-dimethoxyanilino)methyl]-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate

C24H35N5O4S — CID 135316928

IUPACtert-butyl 4-[[5-[(3,5-dimethoxyanilino)methyl]-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCOc1cc(NCc2cnc(SC)nc2NC2CCN(C(=O)OC(C)(C)C)CC2)cc(OC)c1
InChIInChI=1S/C24H35N5O4S/c1-24(2,3)33-23(30)29-9-7-17(8-10-29)27-21-16(15-26-22(28-21)34-6)14-25-18-11-19(31-4)13-20(12-18)32-5/h11-13,15,17,25H,7-10,14H2,1-6H3,(H,26,27,28)
InChIKeyGCKGIIVEZODIJT-UHFFFAOYSA-N
MW489.64 g/mol
LogP4.64
Rot. Bonds8

About tert-butyl 4-[[5-[(3,5-dimethoxyanilino)methyl]-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[5-[(3,5-dimethoxyanilino)methyl]-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 135316928) has the molecular formula C24H35N5O4S and a molecular weight of 489.64 g/mol. Its IUPAC name is tert-butyl 4-[[5-[(3,5-dimethoxyanilino)methyl]-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-[(3,5-dimethoxyanilino)methyl]-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID135316928
Molecular FormulaC24H35N5O4S
Molecular Weight489.64 g/mol
Exact Mass489.24
IUPAC Nametert-butyl 4-[[5-[(3,5-dimethoxyanilino)methyl]-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCOc1cc(NCc2cnc(SC)nc2NC2CCN(C(=O)OC(C)(C)C)CC2)cc(OC)c1
InChIInChI=1S/C24H35N5O4S/c1-24(2,3)33-23(30)29-9-7-17(8-10-29)27-21-16(15-26-22(28-21)34-6)14-25-18-11-19(31-4)13-20(12-18)32-5/h11-13,15,17,25H,7-10,14H2,1-6H3,(H,26,27,28)
InChIKeyGCKGIIVEZODIJT-UHFFFAOYSA-N
XLogP4.64
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[5-[(3,5-dimethoxyanilino)methyl]-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(3-methoxyanilino)piperidine-1-carboxylate
CID 22557965
tert-butyl 4-(3-methoxyanilino)azepane-1-carboxylate
CID 103980589
tert-butyl 4-(quinolin-3-ylamino)piperidine-1-carboxylate
CID 67196651
methyl 3-fluoro-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-4-carboxylate
CID 156518071
tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 67198211
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl 4-[3-(2-methylsulfanylpyrimidin-5-yl)oxycyclobutyl]oxypiperidine-1-carboxylate
CID 168896604
tert-butyl 4-[[4-amino-5-(2-fluoro-4,6-dimethoxybenzoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 58777628
tert-butyl 4-[2-[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]ethyl]-3-oxopiperazine-1-carboxylate
CID 170985074
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl 4-[2-(2-methylsulfanylpyrimidin-4-yl)acetyl]piperidine-1-carboxylate
CID 21036756
tert-butyl 3-hydroxy-4-(2-methylsulfanylpyrimidin-5-yl)piperidine-1-carboxylate
CID 90761230

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[(3,5-dimethoxyanilino)methyl]-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[(3,5-dimethoxyanilino)methyl]-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 135316928) is tert-butyl 4-[[5-[(3,5-dimethoxyanilino)methyl]-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[(3,5-dimethoxyanilino)methyl]-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[(3,5-dimethoxyanilino)methyl]-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate is COc1cc(NCc2cnc(SC)nc2NC2CCN(C(=O)OC(C)(C)C)CC2)cc(OC)c1.
What is the InChIKey of tert-butyl 4-[[5-[(3,5-dimethoxyanilino)methyl]-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is GCKGIIVEZODIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O4S/c1-24(2,3)33-23(30)29-9-7-17(8-10-29)27-21-16(15-26-22(28-21)34-6)14-25-18-11-19(31-4)13-20(12-18)32-5/h11-13,15,17,25H,7-10,14H2,1-6H3,(H,26,27,28).
What are the key properties of tert-butyl 4-[[5-[(3,5-dimethoxyanilino)methyl]-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[5-[(3,5-dimethoxyanilino)methyl]-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 489.64 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[(3,5-dimethoxyanilino)methyl]-2-methylsulfanylpyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135316928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).