6-amino-2-[3-[4-(3,3-difluoropiperidin-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile

C31H37F2N7O2 — CID 178044118

About 6-amino-2-[3-[4-(3,3-difluoropiperidin-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile

6-amino-2-[3-[4-(3,3-difluoropiperidin-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile (PubChem CID 178044118) has the molecular formula C31H37F2N7O2 and a molecular weight of 577.68 g/mol. Its IUPAC name is 6-amino-2-[3-[4-(3,3-difluoropiperidin-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile.

Molecular Properties

• Compound Name: 6-amino-2-[3-[4-(3,3-difluoropiperidin-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile
• PubChem CID: 178044118
• Molecular Formula: C31H37F2N7O2
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.30
• IUPAC Name: 6-amino-2-[3-[4-(3,3-difluoropiperidin-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile
• SMILES: CCc1ccc(N)c(C#N)c1C1CCCc2c(-c3nc(OCC4CCCN4C)cc(N4CCCC(F)(F)C4)n3)noc21
• InChI: InChI=1S/C31H37F2N7O2/c1-3-19-10-11-24(35)23(16-34)27(19)21-8-4-9-22-28(38-42-29(21)22)30-36-25(40-14-6-12-31(32,33)18-40)15-26(37-30)41-17-20-7-5-13-39(20)2/h10-11,15,20-21H,3-9,12-14,17-18,35H2,1-2H3
• InChIKey: UZFKKSSMVSWGIA-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 117.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[3-[4-(3,3-difluoropiperidin-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile?

The IUPAC name of 6-amino-2-[3-[4-(3,3-difluoropiperidin-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile (CID 178044118) is 6-amino-2-[3-[4-(3,3-difluoropiperidin-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile.

What is the SMILES notation for 6-amino-2-[3-[4-(3,3-difluoropiperidin-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile?

The canonical SMILES for 6-amino-2-[3-[4-(3,3-difluoropiperidin-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile is CCc1ccc(N)c(C#N)c1C1CCCc2c(-c3nc(OCC4CCCN4C)cc(N4CCCC(F)(F)C4)n3)noc21.

What is the InChIKey of 6-amino-2-[3-[4-(3,3-difluoropiperidin-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile?

The InChIKey is UZFKKSSMVSWGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N7O2/c1-3-19-10-11-24(35)23(16-34)27(19)21-8-4-9-22-28(38-42-29(21)22)30-36-25(40-14-6-12-31(32,33)18-40)15-26(37-30)41-17-20-7-5-13-39(20)2/h10-11,15,20-21H,3-9,12-14,17-18,35H2,1-2H3.

What are the key properties of 6-amino-2-[3-[4-(3,3-difluoropiperidin-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile?

6-amino-2-[3-[4-(3,3-difluoropiperidin-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile has a molecular weight of 577.68 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[3-[4-(3,3-difluoropiperidin-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-2-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-3-ethylbenzonitrile is sourced from PubChem (CID 178044118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).