4-[3-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-2-methylpropyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine

C32H44N6O3Si — CID 141456479

About 4-[3-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-2-methylpropyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine

4-[3-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-2-methylpropyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine (PubChem CID 141456479) has the molecular formula C32H44N6O3Si and a molecular weight of 588.83 g/mol. Its IUPAC name is 4-[3-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-2-methylpropyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[3-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-2-methylpropyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
• PubChem CID: 141456479
• Molecular Formula: C32H44N6O3Si
• Molecular Weight: 588.83 g/mol
• Exact Mass: 588.32
• IUPAC Name: 4-[3-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-2-methylpropyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
• SMILES: COc1ccc([C@H](c2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)[C@H](C)CO[Si](C)(C)C(C)(C)C)cc1
• InChI: InChI=1S/C32H44N6O3Si/c1-22(21-41-42(6,7)32(2,3)4)29(23-8-10-26(39-5)11-9-23)30-37-36-28-20-24(13-17-38(28)30)27-12-16-33-31(35-27)34-25-14-18-40-19-15-25/h8-13,16-17,20,22,25,29H,14-15,18-19,21H2,1-7H3,(H,33,34,35)/t22-,29-/m1/s1
• InChIKey: PKNLLGKRIRWWSX-KPURRNSFSA-N
• XLogP: 6.58
• TPSA: 95.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.83
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-2-methylpropyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?

The IUPAC name of 4-[3-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-2-methylpropyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine (CID 141456479) is 4-[3-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-2-methylpropyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine.

What is the SMILES notation for 4-[3-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-2-methylpropyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?

The canonical SMILES for 4-[3-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-2-methylpropyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine is COc1ccc([C@H](c2nnc3cc(-c4ccnc(NC5CCOCC5)n4)ccn23)[C@H](C)CO[Si](C)(C)C(C)(C)C)cc1.

What is the InChIKey of 4-[3-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-2-methylpropyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?

The InChIKey is PKNLLGKRIRWWSX-KPURRNSFSA-N. The full InChI is InChI=1S/C32H44N6O3Si/c1-22(21-41-42(6,7)32(2,3)4)29(23-8-10-26(39-5)11-9-23)30-37-36-28-20-24(13-17-38(28)30)27-12-16-33-31(35-27)34-25-14-18-40-19-15-25/h8-13,16-17,20,22,25,29H,14-15,18-19,21H2,1-7H3,(H,33,34,35)/t22-,29-/m1/s1.

What are the key properties of 4-[3-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-2-methylpropyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?

4-[3-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-2-methylpropyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine has a molecular weight of 588.83 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-2-methylpropyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 141456479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).