tert-butyl formate;5-[(3-fluoro-4-methoxyphenyl)methyl-[2-[5-(hydroxymethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile;methanamine

C27H39FN4O6 — CID 176963537

About tert-butyl formate;5-[(3-fluoro-4-methoxyphenyl)methyl-[2-[5-(hydroxymethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile;methanamine

tert-butyl formate;5-[(3-fluoro-4-methoxyphenyl)methyl-[2-[5-(hydroxymethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile;methanamine (PubChem CID 176963537) has the molecular formula C27H39FN4O6 and a molecular weight of 534.63 g/mol. Its IUPAC name is tert-butyl formate;5-[(3-fluoro-4-methoxyphenyl)methyl-[2-[5-(hydroxymethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile;methanamine.

Molecular Properties

• Compound Name: tert-butyl formate;5-[(3-fluoro-4-methoxyphenyl)methyl-[2-[5-(hydroxymethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile;methanamine
• PubChem CID: 176963537
• Molecular Formula: C27H39FN4O6
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.29
• IUPAC Name: tert-butyl formate;5-[(3-fluoro-4-methoxyphenyl)methyl-[2-[5-(hydroxymethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile;methanamine
• SMILES: CC(C)(C)OC=O.CN.COc1ccc(CN(CCC2OCC(CO)CO2)c2ccc(C#N)nc2)cc1F
• InChI: InChI=1S/C21H24FN3O4.C5H10O2.CH5N/c1-27-20-5-2-15(8-19(20)22)11-25(18-4-3-17(9-23)24-10-18)7-6-21-28-13-16(12-26)14-29-21;1-5(2,3)7-4-6;1-2/h2-5,8,10,16,21,26H,6-7,11-14H2,1H3;4H,1-3H3;2H2,1H3
• InChIKey: OLBKGRZFDYVZKX-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 140.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;5-[(3-fluoro-4-methoxyphenyl)methyl-[2-[5-(hydroxymethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile;methanamine?

The IUPAC name of tert-butyl formate;5-[(3-fluoro-4-methoxyphenyl)methyl-[2-[5-(hydroxymethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile;methanamine (CID 176963537) is tert-butyl formate;5-[(3-fluoro-4-methoxyphenyl)methyl-[2-[5-(hydroxymethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile;methanamine.

What is the SMILES notation for tert-butyl formate;5-[(3-fluoro-4-methoxyphenyl)methyl-[2-[5-(hydroxymethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile;methanamine?

The canonical SMILES for tert-butyl formate;5-[(3-fluoro-4-methoxyphenyl)methyl-[2-[5-(hydroxymethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile;methanamine is CC(C)(C)OC=O.CN.COc1ccc(CN(CCC2OCC(CO)CO2)c2ccc(C#N)nc2)cc1F.

What is the InChIKey of tert-butyl formate;5-[(3-fluoro-4-methoxyphenyl)methyl-[2-[5-(hydroxymethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile;methanamine?

The InChIKey is OLBKGRZFDYVZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O4.C5H10O2.CH5N/c1-27-20-5-2-15(8-19(20)22)11-25(18-4-3-17(9-23)24-10-18)7-6-21-28-13-16(12-26)14-29-21;1-5(2,3)7-4-6;1-2/h2-5,8,10,16,21,26H,6-7,11-14H2,1H3;4H,1-3H3;2H2,1H3.

What are the key properties of tert-butyl formate;5-[(3-fluoro-4-methoxyphenyl)methyl-[2-[5-(hydroxymethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile;methanamine?

tert-butyl formate;5-[(3-fluoro-4-methoxyphenyl)methyl-[2-[5-(hydroxymethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile;methanamine has a molecular weight of 534.63 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl formate;5-[(3-fluoro-4-methoxyphenyl)methyl-[2-[5-(hydroxymethyl)-1,3-dioxan-2-yl]ethyl]amino]pyridine-2-carbonitrile;methanamine is sourced from PubChem (CID 176963537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).