tert-butyl 4-[methyl-(2-methylsulfonyl-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate

C18H27N5O5S — CID 171650527

IUPACtert-butyl 4-[methyl-(2-methylsulfonyl-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILESCN(c1nc(S(C)(=O)=O)nc2c1C(=O)NC2)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H27N5O5S/c1-18(2,3)28-17(25)23-8-6-11(7-9-23)22(4)14-13-12(10-19-15(13)24)20-16(21-14)29(5,26)27/h11H,6-10H2,1-5H3,(H,19,24)
InChIKeyLRUZJZQIMWSTSO-UHFFFAOYSA-N
MW425.51 g/mol
LogP0.96
Rot. Bonds3

About tert-butyl 4-[methyl-(2-methylsulfonyl-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate

tert-butyl 4-[methyl-(2-methylsulfonyl-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 171650527) has the molecular formula C18H27N5O5S and a molecular weight of 425.51 g/mol. Its IUPAC name is tert-butyl 4-[methyl-(2-methylsulfonyl-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[methyl-(2-methylsulfonyl-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
PubChem CID171650527
Molecular FormulaC18H27N5O5S
Molecular Weight425.51 g/mol
Exact Mass425.17
IUPAC Nametert-butyl 4-[methyl-(2-methylsulfonyl-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILESCN(c1nc(S(C)(=O)=O)nc2c1C(=O)NC2)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H27N5O5S/c1-18(2,3)28-17(25)23-8-6-11(7-9-23)22(4)14-13-12(10-19-15(13)24)20-16(21-14)29(5,26)27/h11H,6-10H2,1-5H3,(H,19,24)
InChIKeyLRUZJZQIMWSTSO-UHFFFAOYSA-N
XLogP0.96
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[methyl-(2-methylsulfonyl-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[methyl-(2-methylsulfonyl-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate (CID 171650527) is tert-butyl 4-[methyl-(2-methylsulfonyl-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[methyl-(2-methylsulfonyl-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[methyl-(2-methylsulfonyl-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate is CN(c1nc(S(C)(=O)=O)nc2c1C(=O)NC2)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[methyl-(2-methylsulfonyl-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is LRUZJZQIMWSTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O5S/c1-18(2,3)28-17(25)23-8-6-11(7-9-23)22(4)14-13-12(10-19-15(13)24)20-16(21-14)29(5,26)27/h11H,6-10H2,1-5H3,(H,19,24).
What are the key properties of tert-butyl 4-[methyl-(2-methylsulfonyl-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate?
tert-butyl 4-[methyl-(2-methylsulfonyl-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[methyl-(2-methylsulfonyl-5-oxo-6,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 171650527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).