(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile

C19H27N6O2+ — CID 164806735

IUPAC(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile
SMILES[2H]C1([2H])C([C@@H](CC#N)[n+]2cc(-c3ncnc(N)c3CC(OC)OC)c[nH]2)C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C19H26N6O2/c1-26-17(27-2)9-15-18(22-12-23-19(15)21)14-10-24-25(11-14)16(7-8-20)13-5-3-4-6-13/h10-13,16-17H,3-7,9H2,1-2H3,(H2,21,22,23)/p+1/t16-/m1/s1/i3D2,4D2,5D2,6D2
InChIKeyUKLTVBBAUYVRLW-MPYLVDTPSA-O
MW379.51 g/mol
LogP2.15
Rot. Bonds8

About (3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile

(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile (PubChem CID 164806735) has the molecular formula C19H27N6O2+ and a molecular weight of 379.51 g/mol. Its IUPAC name is (3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile.

Molecular Properties

Compound Name(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile
PubChem CID164806735
Molecular FormulaC19H27N6O2+
Molecular Weight379.51 g/mol
Exact Mass379.27
IUPAC Name(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile
SMILES[2H]C1([2H])C([C@@H](CC#N)[n+]2cc(-c3ncnc(N)c3CC(OC)OC)c[nH]2)C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C19H26N6O2/c1-26-17(27-2)9-15-18(22-12-23-19(15)21)14-10-24-25(11-14)16(7-8-20)13-5-3-4-6-13/h10-13,16-17H,3-7,9H2,1-2H3,(H2,21,22,23)/p+1/t16-/m1/s1/i3D2,4D2,5D2,6D2
InChIKeyUKLTVBBAUYVRLW-MPYLVDTPSA-O
XLogP2.15
TPSA113.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile?
The IUPAC name of (3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile (CID 164806735) is (3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile.
What is the SMILES notation for (3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile?
The canonical SMILES for (3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile is [2H]C1([2H])C([C@@H](CC#N)[n+]2cc(-c3ncnc(N)c3CC(OC)OC)c[nH]2)C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of (3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile?
The InChIKey is UKLTVBBAUYVRLW-MPYLVDTPSA-O. The full InChI is InChI=1S/C19H26N6O2/c1-26-17(27-2)9-15-18(22-12-23-19(15)21)14-10-24-25(11-14)16(7-8-20)13-5-3-4-6-13/h10-13,16-17H,3-7,9H2,1-2H3,(H2,21,22,23)/p+1/t16-/m1/s1/i3D2,4D2,5D2,6D2.
What are the key properties of (3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile?
(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile has a molecular weight of 379.51 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile is sourced from PubChem (CID 164806735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).