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;(Z)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)prop-2-enenitrile

C38H48N12O4 — CID 165043760

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;(Z)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)prop-2-enenitrile

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;(Z)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)prop-2-enenitrile (PubChem CID 165043760) has the molecular formula C38H48N12O4 and a molecular weight of 752.98 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;(Z)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)prop-2-enenitrile.

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;(Z)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)prop-2-enenitrile
• PubChem CID: 165043760
• Molecular Formula: C38H48N12O4
• Molecular Weight: 752.98 g/mol
• Exact Mass: 752.49
• 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;(Z)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)prop-2-enenitrile
• SMILES: [2H]C1([2H])C(/C(=C/C#N)n2cc(-c3ncnc(N)c3CC(OC)OC)cn2)C([2H])([2H])C([2H])([2H])C1([2H])[2H].[2H]C1([2H])C(=C(CC#N)n2cc(-c3ncnc(N)c3CC(OC)OC)cn2)C([2H])([2H])C([2H])([2H])C1([2H])[2H]
• InChI: InChI=1S/2C19H24N6O2/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/h10-12,17H,3-7,9H2,1-2H3,(H2,21,22,23);7,10-13,17H,3-6,9H2,1-2H3,(H2,21,22,23)/b;16-7-/i2*3D2,4D2,5D2,6D2
• InChIKey: OOCOYLZMZFJZJJ-XNCLAZDESA-N
• XLogP: 5.42
• TPSA: 223.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.98
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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;(Z)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)prop-2-enenitrile?

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;(Z)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)prop-2-enenitrile (CID 165043760) 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;(Z)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)prop-2-enenitrile.

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;(Z)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)prop-2-enenitrile?

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;(Z)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)prop-2-enenitrile is [2H]C1([2H])C(/C(=C/C#N)n2cc(-c3ncnc(N)c3CC(OC)OC)cn2)C([2H])([2H])C([2H])([2H])C1([2H])[2H].[2H]C1([2H])C(=C(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;(Z)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)prop-2-enenitrile?

The InChIKey is OOCOYLZMZFJZJJ-XNCLAZDESA-N. The full InChI is InChI=1S/2C19H24N6O2/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/h10-12,17H,3-7,9H2,1-2H3,(H2,21,22,23);7,10-13,17H,3-6,9H2,1-2H3,(H2,21,22,23)/b;16-7-/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;(Z)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)prop-2-enenitrile?

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;(Z)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)prop-2-enenitrile has a molecular weight of 752.98 g/mol, XLogP of 5.42, 14 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;(Z)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-(2,2,3,3,4,4,5,5-octadeuteriocyclopentyl)prop-2-enenitrile is sourced from PubChem (CID 165043760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).