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

C38H53N12O4+ — CID 164997444

About (3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-3-cyclopentylpropanenitrile;(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]-1H-pyrazol-2-ium-2-yl]-3-cyclopentylpropanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile (PubChem CID 164997444) has the molecular formula C38H53N12O4+ and a molecular weight of 741.92 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-cyclopentylpropanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile.

Molecular Properties

• Compound Name: (3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-3-cyclopentylpropanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile
• PubChem CID: 164997444
• Molecular Formula: C38H53N12O4+
• Molecular Weight: 741.92 g/mol
• Exact Mass: 741.43
• IUPAC Name: (3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-3-cyclopentylpropanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile
• SMILES: COC(Cc1c(N)ncnc1-c1c[nH][n+]([C@H](CC#N)C2CCCC2)c1)OC.COC(Cc1c(N)ncnc1-c1cnn([C@H](CC#N)C2CCCC2)c1)OC
• InChI: InChI=1S/2C19H26N6O2/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/h2*10-13,16-17H,3-7,9H2,1-2H3,(H2,21,22,23)/p+1/t2*16-/m11/s1
• InChIKey: HTEXWRXGNDDBJC-RWVWGXEFSA-O
• XLogP: 4.88
• TPSA: 225.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.92
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

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

The IUPAC name of (3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-3-cyclopentylpropanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile (CID 164997444) is (3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-3-cyclopentylpropanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile.

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

The canonical SMILES for (3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]-1H-pyrazol-2-ium-2-yl]-3-cyclopentylpropanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile is COC(Cc1c(N)ncnc1-c1c[nH][n+]([C@H](CC#N)C2CCCC2)c1)OC.COC(Cc1c(N)ncnc1-c1cnn([C@H](CC#N)C2CCCC2)c1)OC.

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

The InChIKey is HTEXWRXGNDDBJC-RWVWGXEFSA-O. The full InChI is InChI=1S/2C19H26N6O2/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/h2*10-13,16-17H,3-7,9H2,1-2H3,(H2,21,22,23)/p+1/t2*16-/m11/s1.

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-cyclopentylpropanenitrile;(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]-1H-pyrazol-2-ium-2-yl]-3-cyclopentylpropanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile has a molecular weight of 741.92 g/mol, XLogP of 4.88, 16 rotatable bonds, 3 hydrogen bond donors, and 14 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-cyclopentylpropanenitrile;(3R)-3-[4-[6-amino-5-(2,2-dimethoxyethyl)pyrimidin-4-yl]pyrazol-1-yl]-3-cyclopentylpropanenitrile is sourced from PubChem (CID 164997444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).