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

C38H50N12O4 — CID 165038885

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

3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentylidene)propanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile (PubChem CID 165038885) has the molecular formula C38H50N12O4 and a molecular weight of 755.00 g/mol. Its IUPAC name is 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentylidene)propanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentylidene)propanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile
• PubChem CID: 165038885
• Molecular Formula: C38H50N12O4
• Molecular Weight: 755.00 g/mol
• Exact Mass: 754.51
• IUPAC Name: 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentylidene)propanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile
• SMILES: [2H]C1([2H])C(=C(CC#N)n2cc(-c3ncnc(N)c3CC(OC)OC)cn2)C([2H])([2H])C([2H])([2H])C1([2H])[2H].[2H]C1([2H])C([C@@H](CC#N)n2cc(-c3ncnc(N)c3CC(OC)OC)cn2)C([2H])([2H])C([2H])([2H])C1([2H])[2H]
• InChI: InChI=1S/C19H26N6O2.C19H24N6O2/c2*1-26-17(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);10-12,17H,3-7,9H2,1-2H3,(H2,21,22,23)/t16-;/m1./s1/i2*3D2,4D2,5D2,6D2
• InChIKey: NUSROEFBNADNEH-XLSUUHAKSA-N
• XLogP: 5.51
• TPSA: 223.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.00
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentylidene)propanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile?

The IUPAC name of 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentylidene)propanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile (CID 165038885) is 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentylidene)propanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile.

What is the SMILES notation for 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentylidene)propanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile?

The canonical SMILES for 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentylidene)propanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile is [2H]C1([2H])C(=C(CC#N)n2cc(-c3ncnc(N)c3CC(OC)OC)cn2)C([2H])([2H])C([2H])([2H])C1([2H])[2H].[2H]C1([2H])C([C@@H](CC#N)n2cc(-c3ncnc(N)c3CC(OC)OC)cn2)C([2H])([2H])C([2H])([2H])C1([2H])[2H].

What is the InChIKey of 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentylidene)propanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile?

The InChIKey is NUSROEFBNADNEH-XLSUUHAKSA-N. The full InChI is InChI=1S/C19H26N6O2.C19H24N6O2/c2*1-26-17(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);10-12,17H,3-7,9H2,1-2H3,(H2,21,22,23)/t16-;/m1./s1/i2*3D2,4D2,5D2,6D2.

What are the key properties of 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentylidene)propanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile?

3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentylidene)propanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile has a molecular weight of 755.00 g/mol, XLogP of 5.51, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentylidene)propanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)propanenitrile is sourced from PubChem (CID 165038885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).