tert-butyl 2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidine-1-carboxylate

C18H27N5O2 — CID 59575770

IUPACtert-butyl 2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidine-1-carboxylate
SMILES[2H]c1nc(N(C([2H])([2H])[2H])C2([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)CCC2([2H])C([2H])([2H])[2H])c2cc[nH]c2n1
InChIInChI=1S/C18H27N5O2/c1-12-7-9-23(17(24)25-18(2,3)4)10-14(12)22(5)16-13-6-8-19-15(13)20-11-21-16/h6,8,11-12,14H,7,9-10H2,1-5H3,(H,19,20,21)/i1D3,5D3,10D2,11D,12D,14D
InChIKeyMNUYILMTXWFWMH-NUACFLQZSA-N
MW356.51 g/mol
LogP3.04
Rot. Bonds4

About tert-butyl 2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidine-1-carboxylate

tert-butyl 2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidine-1-carboxylate (PubChem CID 59575770) has the molecular formula C18H27N5O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is tert-butyl 2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidine-1-carboxylate
PubChem CID59575770
Molecular FormulaC18H27N5O2
Molecular Weight356.51 g/mol
Exact Mass356.29
IUPAC Nametert-butyl 2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidine-1-carboxylate
SMILES[2H]c1nc(N(C([2H])([2H])[2H])C2([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)CCC2([2H])C([2H])([2H])[2H])c2cc[nH]c2n1
InChIInChI=1S/C18H27N5O2/c1-12-7-9-23(17(24)25-18(2,3)4)10-14(12)22(5)16-13-6-8-19-15(13)20-11-21-16/h6,8,11-12,14H,7,9-10H2,1-5H3,(H,19,20,21)/i1D3,5D3,10D2,11D,12D,14D
InChIKeyMNUYILMTXWFWMH-NUACFLQZSA-N
XLogP3.04
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidine-1-carboxylate with MolForge

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Related Compounds

2,2-dideuterio-2-isocyano-1-[(3R,4R)-2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone
CID 89004156
2-isocyano-1-[(3R,4R)-2,2,3,4-tetradeuterio-3-[(2,5-dideuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone
CID 89004212
2,2-dideuterio-1-[(3R,4R)-4-deuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
CID 89004143
tert-butyl (3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 71622026
2,2-dideuterio-1-[(3R,4R)-3-deuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
CID 59575813
2-isocyano-1-[(3R,4R)-2,2,6,6-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]ethanone
CID 59575737
1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone
CID 89004199
tert-butyl 4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)piperidine-1-carboxylate;hydrochloride
CID 158592418
tert-butyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate
CID 152646104
tert-butyl 4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate
CID 136980222
1-[(4R,5R)-2,2,3,3,5,6,6-heptadeuterio-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
CID 59575760
2,2-dideuterio-2-isocyano-1-[(5R)-2,2,3,3,4,5,6,6-octadeuterio-4-(trideuteriomethyl)-5-[trideuteriomethyl-(2,5,7-trideuterio-6-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
CID 89004158

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidine-1-carboxylate (CID 59575770) is tert-butyl 2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidine-1-carboxylate is [2H]c1nc(N(C([2H])([2H])[2H])C2([2H])C([2H])([2H])N(C(=O)OC(C)(C)C)CCC2([2H])C([2H])([2H])[2H])c2cc[nH]c2n1.
What is the InChIKey of tert-butyl 2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidine-1-carboxylate?
The InChIKey is MNUYILMTXWFWMH-NUACFLQZSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-12-7-9-23(17(24)25-18(2,3)4)10-14(12)22(5)16-13-6-8-19-15(13)20-11-21-16/h6,8,11-12,14H,7,9-10H2,1-5H3,(H,19,20,21)/i1D3,5D3,10D2,11D,12D,14D.
What are the key properties of tert-butyl 2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidine-1-carboxylate?
tert-butyl 2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidine-1-carboxylate has a molecular weight of 356.51 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2,3,4-tetradeuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-(trideuteriomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 59575770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).