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

C39H54N12O4 — CID 164985592

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

(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)propanenitrile (PubChem CID 164985592) has the molecular formula C39H54N12O4 and a molecular weight of 761.98 g/mol. Its IUPAC name is (3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)propanenitrile.

Molecular Properties

• Compound Name: (3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)propanenitrile
• PubChem CID: 164985592
• Molecular Formula: C39H54N12O4
• Molecular Weight: 761.98 g/mol
• Exact Mass: 761.48
• IUPAC Name: (3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)propanenitrile
• SMILES: COC(Cc1c(N)ncnc1-c1cnn([C@H](CC#N)C2CCCC2)c1)OC.[2H]C1([2H])C([C@@H](CC#N)n2cc(-c3ncnc(N)c3CC(OC)OC)cn2)C([2H])([2H])C([2H])(C)C1([2H])[2H]
• InChI: InChI=1S/C20H28N6O2.C19H26N6O2/c1-13-4-5-14(8-13)17(6-7-21)26-11-15(10-25-26)19-16(9-18(27-2)28-3)20(22)24-12-23-19;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/h10-14,17-18H,4-6,8-9H2,1-3H3,(H2,22,23,24);10-13,16-17H,3-7,9H2,1-2H3,(H2,21,22,23)/t13?,14?,17-;16-/m11/s1/i4D2,5D2,8D2,13D
• InChIKey: GCOAEEOYPJJWAS-OFCJWBJTSA-N
• XLogP: 5.70
• TPSA: 223.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	761.98
LogP ≤ 5	5.70
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 (3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)propanenitrile?

The IUPAC name of (3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)propanenitrile (CID 164985592) is (3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)propanenitrile.

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

The canonical SMILES for (3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)propanenitrile is COC(Cc1c(N)ncnc1-c1cnn([C@H](CC#N)C2CCCC2)c1)OC.[2H]C1([2H])C([C@@H](CC#N)n2cc(-c3ncnc(N)c3CC(OC)OC)cn2)C([2H])([2H])C([2H])(C)C1([2H])[2H].

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

The InChIKey is GCOAEEOYPJJWAS-OFCJWBJTSA-N. The full InChI is InChI=1S/C20H28N6O2.C19H26N6O2/c1-13-4-5-14(8-13)17(6-7-21)26-11-15(10-25-26)19-16(9-18(27-2)28-3)20(22)24-12-23-19;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/h10-14,17-18H,4-6,8-9H2,1-3H3,(H2,22,23,24);10-13,16-17H,3-7,9H2,1-2H3,(H2,21,22,23)/t13?,14?,17-;16-/m11/s1/i4D2,5D2,8D2,13D;.

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

(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)propanenitrile has a molecular weight of 761.98 g/mol, XLogP of 5.70, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,5,5-heptadeuterio-4-methylcyclopentyl)propanenitrile is sourced from PubChem (CID 164985592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).