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

C18H19BrFN5O2 — CID 170626179

IUPAC(3R)-3-[[2-[4-bromo-3-fluoro-5-(hydroxymethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
SMILESCc1cnc(Nc2cc(F)c(Br)c(CO)c2)nc1N[C@H]1COCCC1C#N
InChIInChI=1S/C18H19BrFN5O2/c1-10-7-22-18(23-13-4-12(8-26)16(19)14(20)5-13)25-17(10)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
InChIKeyIAEXQWLMCOWAJM-MHTVFEQDSA-N
MW436.29 g/mol
LogP3.26
Rot. Bonds5

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

(3R)-3-[[2-[4-bromo-3-fluoro-5-(hydroxymethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile (PubChem CID 170626179) has the molecular formula C18H19BrFN5O2 and a molecular weight of 436.29 g/mol. Its IUPAC name is (3R)-3-[[2-[4-bromo-3-fluoro-5-(hydroxymethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile.

Molecular Properties

Compound Name(3R)-3-[[2-[4-bromo-3-fluoro-5-(hydroxymethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
PubChem CID170626179
Molecular FormulaC18H19BrFN5O2
Molecular Weight436.29 g/mol
Exact Mass435.07
IUPAC Name(3R)-3-[[2-[4-bromo-3-fluoro-5-(hydroxymethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
SMILESCc1cnc(Nc2cc(F)c(Br)c(CO)c2)nc1N[C@H]1COCCC1C#N
InChIInChI=1S/C18H19BrFN5O2/c1-10-7-22-18(23-13-4-12(8-26)16(19)14(20)5-13)25-17(10)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
InChIKeyIAEXQWLMCOWAJM-MHTVFEQDSA-N
XLogP3.26
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.29
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(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
cis-(1R,2R)-2-[[2-[4-bromo-3-(hydroxymethyl)-5-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]cyclohexane-1-carbonitrile
CID 171441473
(3R)-3-[[2-[4-bromo-3-(2-hydroxypropan-2-yl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 170625962
(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-[(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)-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
(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-[4-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-chloroanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]oxane-4-carbonitrile
CID 170625982
(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
cis-(1R,2R)-2-[[2-[4-bromo-3-chloro-5-(hydroxymethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile
CID 170626306

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-[4-bromo-3-fluoro-5-(hydroxymethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile?
The IUPAC name of (3R)-3-[[2-[4-bromo-3-fluoro-5-(hydroxymethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile (CID 170626179) is (3R)-3-[[2-[4-bromo-3-fluoro-5-(hydroxymethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile.
What is the SMILES notation for (3R)-3-[[2-[4-bromo-3-fluoro-5-(hydroxymethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile?
The canonical SMILES for (3R)-3-[[2-[4-bromo-3-fluoro-5-(hydroxymethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile is Cc1cnc(Nc2cc(F)c(Br)c(CO)c2)nc1N[C@H]1COCCC1C#N.
What is the InChIKey of (3R)-3-[[2-[4-bromo-3-fluoro-5-(hydroxymethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile?
The InChIKey is IAEXQWLMCOWAJM-MHTVFEQDSA-N. The full InChI is InChI=1S/C18H19BrFN5O2/c1-10-7-22-18(23-13-4-12(8-26)16(19)14(20)5-13)25-17(10)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-[[2-[4-bromo-3-fluoro-5-(hydroxymethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile?
(3R)-3-[[2-[4-bromo-3-fluoro-5-(hydroxymethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile has a molecular weight of 436.29 g/mol, XLogP of 3.26, 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-fluoro-5-(hydroxymethyl)anilino]-5-methylpyrimidin-4-yl]amino]oxane-4-carbonitrile is sourced from PubChem (CID 170626179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).