(3R)-3-[[2-[4-bromo-3-(2-hydroxypropan-2-yl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile

C20H24BrN5O2 — CID 170625962

IUPAC(3R)-3-[[2-[4-bromo-3-(2-hydroxypropan-2-yl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
SMILESCc1cnc(Nc2ccc(Br)c(C(C)(C)O)c2)nc1N[C@H]1COCCC1C#N
InChIInChI=1S/C20H24BrN5O2/c1-12-10-23-19(24-14-4-5-16(21)15(8-14)20(2,3)27)26-18(12)25-17-11-28-7-6-13(17)9-22/h4-5,8,10,13,17,27H,6-7,11H2,1-3H3,(H2,23,24,25,26)/t13?,17-/m0/s1
InChIKeyXGIRKFIYRYCAIR-RUINGEJQSA-N
MW446.35 g/mol
LogP3.86
Rot. Bonds5

About (3R)-3-[[2-[4-bromo-3-(2-hydroxypropan-2-yl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile

(3R)-3-[[2-[4-bromo-3-(2-hydroxypropan-2-yl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile (PubChem CID 170625962) has the molecular formula C20H24BrN5O2 and a molecular weight of 446.35 g/mol. Its IUPAC name is (3R)-3-[[2-[4-bromo-3-(2-hydroxypropan-2-yl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile.

Molecular Properties

Compound Name(3R)-3-[[2-[4-bromo-3-(2-hydroxypropan-2-yl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
PubChem CID170625962
Molecular FormulaC20H24BrN5O2
Molecular Weight446.35 g/mol
Exact Mass445.11
IUPAC Name(3R)-3-[[2-[4-bromo-3-(2-hydroxypropan-2-yl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
SMILESCc1cnc(Nc2ccc(Br)c(C(C)(C)O)c2)nc1N[C@H]1COCCC1C#N
InChIInChI=1S/C20H24BrN5O2/c1-12-10-23-19(24-14-4-5-16(21)15(8-14)20(2,3)27)26-18(12)25-17-11-28-7-6-13(17)9-22/h4-5,8,10,13,17,27H,6-7,11H2,1-3H3,(H2,23,24,25,26)/t13?,17-/m0/s1
InChIKeyXGIRKFIYRYCAIR-RUINGEJQSA-N
XLogP3.86
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-3-[[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171902409
(3R)-3-[[2-[4-bromo-3-fluoro-5-(hydroxymethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 170626179
(3R,4S)-3-[[2-[(2-hydroxy-1,2-benzoxaborinin-6-yl)amino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile;molecular hydrogen
CID 170626065
(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
(4S)-3-[(2-chloro-5-methylpyrimidin-4-yl)amino]oxane-4-carbonitrile
CID 171441448
(3R,4S)-3-[[5-chloro-2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)amino]pyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171441485
2-[2-bromo-5-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]propan-2-ol
CID 155463496
(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-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 171441532
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[4-bromo-3-(2-hydroxypropan-2-yl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile?
The IUPAC name of (3R)-3-[[2-[4-bromo-3-(2-hydroxypropan-2-yl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile (CID 170625962) is (3R)-3-[[2-[4-bromo-3-(2-hydroxypropan-2-yl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile.
What is the SMILES notation for (3R)-3-[[2-[4-bromo-3-(2-hydroxypropan-2-yl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile?
The canonical SMILES for (3R)-3-[[2-[4-bromo-3-(2-hydroxypropan-2-yl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile is Cc1cnc(Nc2ccc(Br)c(C(C)(C)O)c2)nc1N[C@H]1COCCC1C#N.
What is the InChIKey of (3R)-3-[[2-[4-bromo-3-(2-hydroxypropan-2-yl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile?
The InChIKey is XGIRKFIYRYCAIR-RUINGEJQSA-N. The full InChI is InChI=1S/C20H24BrN5O2/c1-12-10-23-19(24-14-4-5-16(21)15(8-14)20(2,3)27)26-18(12)25-17-11-28-7-6-13(17)9-22/h4-5,8,10,13,17,27H,6-7,11H2,1-3H3,(H2,23,24,25,26)/t13?,17-/m0/s1.
What are the key properties of (3R)-3-[[2-[4-bromo-3-(2-hydroxypropan-2-yl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile?
(3R)-3-[[2-[4-bromo-3-(2-hydroxypropan-2-yl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile has a molecular weight of 446.35 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[4-bromo-3-(2-hydroxypropan-2-yl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile is sourced from PubChem (CID 170625962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).