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

C17H17BClN5O3 — CID 171441485

IUPAC(3R,4S)-3-[[5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile
SMILESN#C[C@H]1CCOC[C@@H]1Nc1nc(Nc2ccc3c(c2)COB3O)ncc1Cl
InChIInChI=1S/C17H17BClN5O3/c19-14-7-21-17(22-12-1-2-13-11(5-12)8-27-18(13)25)24-16(14)23-15-9-26-4-3-10(15)6-20/h1-2,5,7,10,15,25H,3-4,8-9H2,(H2,21,22,23,24)/t10-,15+/m1/s1
InChIKeyUPJGQYJLIPKARY-BMIGLBTASA-N
MW385.62 g/mol
LogP1.43
Rot. Bonds4

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

(3R,4S)-3-[[5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile (PubChem CID 171441485) has the molecular formula C17H17BClN5O3 and a molecular weight of 385.62 g/mol. Its IUPAC name is (3R,4S)-3-[[5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-3-[[5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile
PubChem CID171441485
Molecular FormulaC17H17BClN5O3
Molecular Weight385.62 g/mol
Exact Mass385.11
IUPAC Name(3R,4S)-3-[[5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile
SMILESN#C[C@H]1CCOC[C@@H]1Nc1nc(Nc2ccc3c(c2)COB3O)ncc1Cl
InChIInChI=1S/C17H17BClN5O3/c19-14-7-21-17(22-12-1-2-13-11(5-12)8-27-18(13)25)24-16(14)23-15-9-26-4-3-10(15)6-20/h1-2,5,7,10,15,25H,3-4,8-9H2,(H2,21,22,23,24)/t10-,15+/m1/s1
InChIKeyUPJGQYJLIPKARY-BMIGLBTASA-N
XLogP1.43
TPSA112.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.62
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[[5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile?
The IUPAC name of (3R,4S)-3-[[5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile (CID 171441485) is (3R,4S)-3-[[5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile.
What is the SMILES notation for (3R,4S)-3-[[5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile?
The canonical SMILES for (3R,4S)-3-[[5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile is N#C[C@H]1CCOC[C@@H]1Nc1nc(Nc2ccc3c(c2)COB3O)ncc1Cl.
What is the InChIKey of (3R,4S)-3-[[5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile?
The InChIKey is UPJGQYJLIPKARY-BMIGLBTASA-N. The full InChI is InChI=1S/C17H17BClN5O3/c19-14-7-21-17(22-12-1-2-13-11(5-12)8-27-18(13)25)24-16(14)23-15-9-26-4-3-10(15)6-20/h1-2,5,7,10,15,25H,3-4,8-9H2,(H2,21,22,23,24)/t10-,15+/m1/s1.
What are the key properties of (3R,4S)-3-[[5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile?
(3R,4S)-3-[[5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile has a molecular weight of 385.62 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[[5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile is sourced from PubChem (CID 171441485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).