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

C18H20BN5O3 — CID 171902409

IUPAC(4R)-3-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
SMILESCc1cnc(Nc2ccc3c(c2)COB3O)nc1NC1COCC[C@H]1C#N
InChIInChI=1S/C18H20BN5O3/c1-11-8-21-18(22-14-2-3-15-13(6-14)9-27-19(15)25)24-17(11)23-16-10-26-5-4-12(16)7-20/h2-3,6,8,12,16,25H,4-5,9-10H2,1H3,(H2,21,22,23,24)/t12-,16?/m0/s1
InChIKeyGULMRSPJXOFPIF-HKALDPMFSA-N
MW365.20 g/mol
LogP1.09
Rot. Bonds4

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

(4R)-3-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile (PubChem CID 171902409) has the molecular formula C18H20BN5O3 and a molecular weight of 365.20 g/mol. Its IUPAC name is (4R)-3-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile.

Molecular Properties

Compound Name(4R)-3-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
PubChem CID171902409
Molecular FormulaC18H20BN5O3
Molecular Weight365.20 g/mol
Exact Mass365.17
IUPAC Name(4R)-3-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
SMILESCc1cnc(Nc2ccc3c(c2)COB3O)nc1NC1COCC[C@H]1C#N
InChIInChI=1S/C18H20BN5O3/c1-11-8-21-18(22-14-2-3-15-13(6-14)9-27-19(15)25)24-17(11)23-16-10-26-5-4-12(16)7-20/h2-3,6,8,12,16,25H,4-5,9-10H2,1H3,(H2,21,22,23,24)/t12-,16?/m0/s1
InChIKeyGULMRSPJXOFPIF-HKALDPMFSA-N
XLogP1.09
TPSA112.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.20
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R,4S)-3-[[5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171441485
(3S,4R)-3-[[2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 170626175
(4S)-3-[[2-[(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171902410
(3R)-3-[[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 170626232
(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
(3R)-3-[[2-[4-bromo-3-(2-hydroxypropan-2-yl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 170625962
(3R,4S)-3-[[2-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile;molecular hydrogen
CID 170626065
(4R)-3-[[5-chloro-2-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-5-yl]amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171902423
(3R,4S)-3-[[5-chloro-2-[[1-hydroxy-7-(trifluoromethyl)-3H-2,1-benzoxaborol-5-yl]amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171441545
2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-(3-methylcyclohexyl)pyrimidine-2,4-diamine
CID 155572723
2-N-(1-hydroxy-3H-2,1-benzoxaborol-5-yl)-5-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine
CID 155572908
3-[[2-[(7-chloro-1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 170625968

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile?
The IUPAC name of (4R)-3-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile (CID 171902409) is (4R)-3-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile.
What is the SMILES notation for (4R)-3-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile?
The canonical SMILES for (4R)-3-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile is Cc1cnc(Nc2ccc3c(c2)COB3O)nc1NC1COCC[C@H]1C#N.
What is the InChIKey of (4R)-3-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile?
The InChIKey is GULMRSPJXOFPIF-HKALDPMFSA-N. The full InChI is InChI=1S/C18H20BN5O3/c1-11-8-21-18(22-14-2-3-15-13(6-14)9-27-19(15)25)24-17(11)23-16-10-26-5-4-12(16)7-20/h2-3,6,8,12,16,25H,4-5,9-10H2,1H3,(H2,21,22,23,24)/t12-,16?/m0/s1.
What are the key properties of (4R)-3-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile?
(4R)-3-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile has a molecular weight of 365.20 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile is sourced from PubChem (CID 171902409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).