(4S)-3-[[2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile

C18H19BFN5O3 — CID 171902410

About (4S)-3-[[2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile

(4S)-3-[[2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile (PubChem CID 171902410) has the molecular formula C18H19BFN5O3 and a molecular weight of 383.19 g/mol. Its IUPAC name is (4S)-3-[[2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: (4S)-3-[[2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
• PubChem CID: 171902410
• Molecular Formula: C18H19BFN5O3
• Molecular Weight: 383.19 g/mol
• Exact Mass: 383.16
• IUPAC Name: (4S)-3-[[2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
• SMILES: Cc1cnc(Nc2cc(F)c3c(c2)COB3O)nc1NC1COCC[C@@H]1C#N
• InChI: InChI=1S/C18H19BFN5O3/c1-10-7-22-18(25-17(10)24-15-9-27-3-2-11(15)6-21)23-13-4-12-8-28-19(26)16(12)14(20)5-13/h4-5,7,11,15,26H,2-3,8-9H2,1H3,(H2,22,23,24,25)/t11-,15?/m1/s1
• InChIKey: XSNARVIBTBLTRJ-ZRKZCGFPSA-N
• XLogP: 1.23
• TPSA: 112.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.19
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[[2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile?

The IUPAC name of (4S)-3-[[2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile (CID 171902410) is (4S)-3-[[2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile.

What is the SMILES notation for (4S)-3-[[2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile?

The canonical SMILES for (4S)-3-[[2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile is Cc1cnc(Nc2cc(F)c3c(c2)COB3O)nc1NC1COCC[C@@H]1C#N.

What is the InChIKey of (4S)-3-[[2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile?

The InChIKey is XSNARVIBTBLTRJ-ZRKZCGFPSA-N. The full InChI is InChI=1S/C18H19BFN5O3/c1-10-7-22-18(25-17(10)24-15-9-27-3-2-11(15)6-21)23-13-4-12-8-28-19(26)16(12)14(20)5-13/h4-5,7,11,15,26H,2-3,8-9H2,1H3,(H2,22,23,24,25)/t11-,15?/m1/s1.

What are the key properties of (4S)-3-[[2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile?

(4S)-3-[[2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile has a molecular weight of 383.19 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[[2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile is sourced from PubChem (CID 171902410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).