4-chloro-2-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol

C20H22ClN5O2 — CID 137148684

IUPAC4-chloro-2-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol
SMILESCC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)ccc2O)cc(-c2ccccn2)n1
InChIInChI=1S/C20H22ClN5O2/c1-12(2)17(11-27)25-20-24-15(14-5-3-4-8-22-14)10-19(26-20)23-16-9-13(21)6-7-18(16)28/h3-10,12,17,27-28H,11H2,1-2H3,(H2,23,24,25,26)/t17-/m0/s1
InChIKeyPEAOSXWXDYZECI-KRWDZBQOSA-N
MW399.88 g/mol
LogP4.07
Rot. Bonds7

About 4-chloro-2-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol

4-chloro-2-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol (PubChem CID 137148684) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 4-chloro-2-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-chloro-2-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol
PubChem CID137148684
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name4-chloro-2-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol
SMILESCC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)ccc2O)cc(-c2ccccn2)n1
InChIInChI=1S/C20H22ClN5O2/c1-12(2)17(11-27)25-20-24-15(14-5-3-4-8-22-14)10-19(26-20)23-16-9-13(21)6-7-18(16)28/h3-10,12,17,27-28H,11H2,1-2H3,(H2,23,24,25,26)/t17-/m0/s1
InChIKeyPEAOSXWXDYZECI-KRWDZBQOSA-N
XLogP4.07
TPSA103.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[[2-(ethylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol
CID 137148603
4-chloro-2-[[2-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyridin-4-ylpyrimidin-4-yl]amino]phenol
CID 137061729
4-[[2-[[(2S)-butan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]-2,6-dichlorophenol
CID 137148638
2,6-dichloro-4-[[2-(2-hydroxyethylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol
CID 137061753
2,6-dichloro-4-[[2-[2-(dimethylamino)ethylamino]-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol
CID 137148651
(2R)-2-[[6-(5-chloro-2-fluorophenyl)pyrazin-2-yl]amino]-3-methylbutan-1-ol
CID 90277655
2,6-dichloro-4-[[2-(cyclohexylamino)-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol
CID 137061750
2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutan-1-ol
CID 79246753
4-chloro-2,6-dipyridin-2-ylpyridine;platinum
CID 87267165
2-[[4-propan-2-yl-6-(pyridin-2-ylamino)pyrimidin-2-yl]amino]propan-1-ol
CID 141398261
3-methyl-2-[[2-(methylamino)pyrimidin-4-yl]amino]butan-1-ol
CID 80847955
2-[[4-(4-hydroxyanilino)-6-pyridin-2-ylpyrimidin-2-yl]amino]acetic acid
CID 137061757

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol?
The IUPAC name of 4-chloro-2-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol (CID 137148684) is 4-chloro-2-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 4-chloro-2-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol?
The canonical SMILES for 4-chloro-2-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol is CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)ccc2O)cc(-c2ccccn2)n1.
What is the InChIKey of 4-chloro-2-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol?
The InChIKey is PEAOSXWXDYZECI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-12(2)17(11-27)25-20-24-15(14-5-3-4-8-22-14)10-19(26-20)23-16-9-13(21)6-7-18(16)28/h3-10,12,17,27-28H,11H2,1-2H3,(H2,23,24,25,26)/t17-/m0/s1.
What are the key properties of 4-chloro-2-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol?
4-chloro-2-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol has a molecular weight of 399.88 g/mol, XLogP of 4.07, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-6-pyridin-2-ylpyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 137148684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).