(2-deuterio-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)-methyl-[(3S,4R)-2,2,3,4,5,5,6,6-octadeuterio-1-(2,2-dideuterio-2-isocyanoacetyl)-4-methylpiperidin-3-yl]azanium

C16H21N6O+ — CID 123721403

IUPAC(2-deuterio-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)-methyl-[(3S,4R)-2,2,3,4,5,5,6,6-octadeuterio-1-(2,2-dideuterio-2-isocyanoacetyl)-4-methylpiperidin-3-yl]azanium
SMILES[2H]c1nc2[nH]ccc2/c(=[N+](/C)[C@]2([2H])C([2H])([2H])N(C(=O)C([2H])([2H])[N+]#[C-])C([2H])([2H])C([2H])([2H])[C@@]2([2H])C)[nH]1
InChIInChI=1S/C16H20N6O/c1-11-5-7-22(14(23)8-17-2)9-13(11)21(3)16-12-4-6-18-15(12)19-10-20-16/h4,6,10-11,13H,5,7-9H2,1,3H3,(H,18,19,20)/p+1/t11-,13-/m1/s1/i5D2,7D2,8D2,9D2,10D,11D,13D
InChIKeyYYMGYZDHOQYMFO-RCSHMVRPSA-O
MW324.45 g/mol
LogP0.45
Rot. Bonds2

About (2-deuterio-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)-methyl-[(3S,4R)-2,2,3,4,5,5,6,6-octadeuterio-1-(2,2-dideuterio-2-isocyanoacetyl)-4-methylpiperidin-3-yl]azanium

(2-deuterio-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)-methyl-[(3S,4R)-2,2,3,4,5,5,6,6-octadeuterio-1-(2,2-dideuterio-2-isocyanoacetyl)-4-methylpiperidin-3-yl]azanium (PubChem CID 123721403) has the molecular formula C16H21N6O+ and a molecular weight of 324.45 g/mol. Its IUPAC name is (2-deuterio-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)-methyl-[(3S,4R)-2,2,3,4,5,5,6,6-octadeuterio-1-(2,2-dideuterio-2-isocyanoacetyl)-4-methylpiperidin-3-yl]azanium.

Molecular Properties

Compound Name(2-deuterio-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)-methyl-[(3S,4R)-2,2,3,4,5,5,6,6-octadeuterio-1-(2,2-dideuterio-2-isocyanoacetyl)-4-methylpiperidin-3-yl]azanium
PubChem CID123721403
Molecular FormulaC16H21N6O+
Molecular Weight324.45 g/mol
Exact Mass324.25
IUPAC Name(2-deuterio-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)-methyl-[(3S,4R)-2,2,3,4,5,5,6,6-octadeuterio-1-(2,2-dideuterio-2-isocyanoacetyl)-4-methylpiperidin-3-yl]azanium
SMILES[2H]c1nc2[nH]ccc2/c(=[N+](/C)[C@]2([2H])C([2H])([2H])N(C(=O)C([2H])([2H])[N+]#[C-])C([2H])([2H])C([2H])([2H])[C@@]2([2H])C)[nH]1
InChIInChI=1S/C16H20N6O/c1-11-5-7-22(14(23)8-17-2)9-13(11)21(3)16-12-4-6-18-15(12)19-10-20-16/h4,6,10-11,13H,5,7-9H2,1,3H3,(H,18,19,20)/p+1/t11-,13-/m1/s1/i5D2,7D2,8D2,9D2,10D,11D,13D
InChIKeyYYMGYZDHOQYMFO-RCSHMVRPSA-O
XLogP0.45
TPSA72.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2-deuterio-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)-[(3S,4R)-2,2,3,5,5,6,6-heptadeuterio-1-(2,2-dideuterio-2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylazanium
CID 123882266
(2-deuterio-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)-[(3R,4R)-2,2,3,5,5,6,6-heptadeuterio-1-(2-isocyanoacetyl)-4-methylpiperidin-3-yl]-methylazanium
CID 123642966
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
2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]-2-isocyanoethanone
CID 59575725
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
1-[(4R,5R)-2,2,3,3,6,6-hexadeuterio-5-[(2-deuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone
CID 89004127
2,2-dideuterio-1-[(4R,5R)-2,2,3,3,4,6,6-heptadeuterio-5-[(5-deuterio-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-(trideuteriomethyl)amino]-4-methylpiperidin-1-yl]-2-isocyanoethanone
CID 159238597
2,2-dideuterio-1-[(3R,4R)-3,4-dideuterio-3-[(2,5-dideuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-methylpiperidin-1-yl]-2-isocyanoethanone
CID 89004183
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-[(3R,4R)-2,2,6,6-tetradeuterio-3-[(2,5-dideuterio-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-methylamino]-4-(trideuteriomethyl)piperidin-1-yl]ethanone
CID 89004232
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
2,2-dideuterio-1-[(3R,4R)-3-deuterio-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-isocyanoethanone
CID 59575828

Frequently Asked Questions

What is the IUPAC name of (2-deuterio-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)-methyl-[(3S,4R)-2,2,3,4,5,5,6,6-octadeuterio-1-(2,2-dideuterio-2-isocyanoacetyl)-4-methylpiperidin-3-yl]azanium?
The IUPAC name of (2-deuterio-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)-methyl-[(3S,4R)-2,2,3,4,5,5,6,6-octadeuterio-1-(2,2-dideuterio-2-isocyanoacetyl)-4-methylpiperidin-3-yl]azanium (CID 123721403) is (2-deuterio-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)-methyl-[(3S,4R)-2,2,3,4,5,5,6,6-octadeuterio-1-(2,2-dideuterio-2-isocyanoacetyl)-4-methylpiperidin-3-yl]azanium.
What is the SMILES notation for (2-deuterio-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)-methyl-[(3S,4R)-2,2,3,4,5,5,6,6-octadeuterio-1-(2,2-dideuterio-2-isocyanoacetyl)-4-methylpiperidin-3-yl]azanium?
The canonical SMILES for (2-deuterio-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)-methyl-[(3S,4R)-2,2,3,4,5,5,6,6-octadeuterio-1-(2,2-dideuterio-2-isocyanoacetyl)-4-methylpiperidin-3-yl]azanium is [2H]c1nc2[nH]ccc2/c(=[N+](/C)[C@]2([2H])C([2H])([2H])N(C(=O)C([2H])([2H])[N+]#[C-])C([2H])([2H])C([2H])([2H])[C@@]2([2H])C)[nH]1.
What is the InChIKey of (2-deuterio-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)-methyl-[(3S,4R)-2,2,3,4,5,5,6,6-octadeuterio-1-(2,2-dideuterio-2-isocyanoacetyl)-4-methylpiperidin-3-yl]azanium?
The InChIKey is YYMGYZDHOQYMFO-RCSHMVRPSA-O. The full InChI is InChI=1S/C16H20N6O/c1-11-5-7-22(14(23)8-17-2)9-13(11)21(3)16-12-4-6-18-15(12)19-10-20-16/h4,6,10-11,13H,5,7-9H2,1,3H3,(H,18,19,20)/p+1/t11-,13-/m1/s1/i5D2,7D2,8D2,9D2,10D,11D,13D.
What are the key properties of (2-deuterio-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)-methyl-[(3S,4R)-2,2,3,4,5,5,6,6-octadeuterio-1-(2,2-dideuterio-2-isocyanoacetyl)-4-methylpiperidin-3-yl]azanium?
(2-deuterio-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)-methyl-[(3S,4R)-2,2,3,4,5,5,6,6-octadeuterio-1-(2,2-dideuterio-2-isocyanoacetyl)-4-methylpiperidin-3-yl]azanium has a molecular weight of 324.45 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-deuterio-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-ylidene)-methyl-[(3S,4R)-2,2,3,4,5,5,6,6-octadeuterio-1-(2,2-dideuterio-2-isocyanoacetyl)-4-methylpiperidin-3-yl]azanium is sourced from PubChem (CID 123721403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).