(3R)-3-[[5-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile

C18H19BClN5O3 — CID 170626205

About (3R)-3-[[5-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile

(3R)-3-[[5-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile (PubChem CID 170626205) has the molecular formula C18H19BClN5O3 and a molecular weight of 399.65 g/mol. Its IUPAC name is (3R)-3-[[5-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: (3R)-3-[[5-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile
• PubChem CID: 170626205
• Molecular Formula: C18H19BClN5O3
• Molecular Weight: 399.65 g/mol
• Exact Mass: 399.13
• IUPAC Name: (3R)-3-[[5-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile
• SMILES: Cc1cc(Nc2ncc(Cl)c(N[C@H]3COCCC3C#N)n2)cc2c1B(O)OC2
• InChI: InChI=1S/C18H19BClN5O3/c1-10-4-13(5-12-8-28-19(26)16(10)12)23-18-22-7-14(20)17(25-18)24-15-9-27-3-2-11(15)6-21/h4-5,7,11,15,26H,2-3,8-9H2,1H3,(H2,22,23,24,25)/t11?,15-/m0/s1
• InChIKey: IJEBYNAZWFUYDI-MHTVFEQDSA-N
• XLogP: 1.74
• 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	399.65
LogP ≤ 5	1.74
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 (3R)-3-[[5-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile?

The IUPAC name of (3R)-3-[[5-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile (CID 170626205) is (3R)-3-[[5-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile.

What is the SMILES notation for (3R)-3-[[5-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile?

The canonical SMILES for (3R)-3-[[5-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile is Cc1cc(Nc2ncc(Cl)c(N[C@H]3COCCC3C#N)n2)cc2c1B(O)OC2.

What is the InChIKey of (3R)-3-[[5-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile?

The InChIKey is IJEBYNAZWFUYDI-MHTVFEQDSA-N. The full InChI is InChI=1S/C18H19BClN5O3/c1-10-4-13(5-12-8-28-19(26)16(10)12)23-18-22-7-14(20)17(25-18)24-15-9-27-3-2-11(15)6-21/h4-5,7,11,15,26H,2-3,8-9H2,1H3,(H2,22,23,24,25)/t11?,15-/m0/s1.

What are the key properties of (3R)-3-[[5-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile?

(3R)-3-[[5-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile has a molecular weight of 399.65 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[5-chloro-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile is sourced from PubChem (CID 170626205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).