(1R)-1-[3-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,3-dichloro-6-methoxyphenyl]azetidin-1-yl]ethanol

C20H24Cl2N6O2 — CID 134823438

IUPAC(1R)-1-[3-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,3-dichloro-6-methoxyphenyl]azetidin-1-yl]ethanol
SMILESCOc1c([C@@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(Cl)c1C1CN([C@@H](C)O)C1
InChIInChI=1S/C20H24Cl2N6O2/c1-9-15-19(23)24-8-25-20(15)28(26-9)10(2)13-5-14(21)17(22)16(18(13)30-4)12-6-27(7-12)11(3)29/h5,8,10-12,29H,6-7H2,1-4H3,(H2,23,24,25)/t10-,11-/m1/s1
InChIKeyKCEFOUZIGPRMOR-GHMZBOCLSA-N
MW451.36 g/mol
LogP3.38
Rot. Bonds5

About (1R)-1-[3-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,3-dichloro-6-methoxyphenyl]azetidin-1-yl]ethanol

(1R)-1-[3-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,3-dichloro-6-methoxyphenyl]azetidin-1-yl]ethanol (PubChem CID 134823438) has the molecular formula C20H24Cl2N6O2 and a molecular weight of 451.36 g/mol. Its IUPAC name is (1R)-1-[3-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,3-dichloro-6-methoxyphenyl]azetidin-1-yl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,3-dichloro-6-methoxyphenyl]azetidin-1-yl]ethanol
PubChem CID134823438
Molecular FormulaC20H24Cl2N6O2
Molecular Weight451.36 g/mol
Exact Mass450.13
IUPAC Name(1R)-1-[3-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,3-dichloro-6-methoxyphenyl]azetidin-1-yl]ethanol
SMILESCOc1c([C@@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(Cl)c1C1CN([C@@H](C)O)C1
InChIInChI=1S/C20H24Cl2N6O2/c1-9-15-19(23)24-8-25-20(15)28(26-9)10(2)13-5-14(21)17(22)16(18(13)30-4)12-6-27(7-12)11(3)29/h5,8,10-12,29H,6-7H2,1-4H3,(H2,23,24,25)/t10-,11-/m1/s1
InChIKeyKCEFOUZIGPRMOR-GHMZBOCLSA-N
XLogP3.38
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R)-1-[3-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,3-dichloro-6-methoxyphenyl]azetidin-1-yl]ethanol with MolForge

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Related Compounds

1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-ol
CID 172746573
(2R)-2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propanoic acid
CID 86677741
3-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]azetidin-1-yl]butan-2-ol
CID 123229423
(2S)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol
CID 86677705
1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 89425144
1-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]propan-2-ol
CID 89423276
1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 89420684
1-[1-(5-chloro-2-methoxy-4-methyl-3-piperidin-4-ylphenyl)ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride
CID 86677747
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-methoxy-2-[1-(2-oxopropyl)azetidin-3-yl]benzonitrile
CID 144548012
3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-isocyano-6-methoxyphenyl]-N,N-dimethylazetidine-1-carboxamide
CID 123503444
1-[1-[5-chloro-3-(1-ethylazetidin-3-yl)-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 172840638
[1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 139327774

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,3-dichloro-6-methoxyphenyl]azetidin-1-yl]ethanol?
The IUPAC name of (1R)-1-[3-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,3-dichloro-6-methoxyphenyl]azetidin-1-yl]ethanol (CID 134823438) is (1R)-1-[3-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,3-dichloro-6-methoxyphenyl]azetidin-1-yl]ethanol.
What is the SMILES notation for (1R)-1-[3-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,3-dichloro-6-methoxyphenyl]azetidin-1-yl]ethanol?
The canonical SMILES for (1R)-1-[3-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,3-dichloro-6-methoxyphenyl]azetidin-1-yl]ethanol is COc1c([C@@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(Cl)c1C1CN([C@@H](C)O)C1.
What is the InChIKey of (1R)-1-[3-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,3-dichloro-6-methoxyphenyl]azetidin-1-yl]ethanol?
The InChIKey is KCEFOUZIGPRMOR-GHMZBOCLSA-N. The full InChI is InChI=1S/C20H24Cl2N6O2/c1-9-15-19(23)24-8-25-20(15)28(26-9)10(2)13-5-14(21)17(22)16(18(13)30-4)12-6-27(7-12)11(3)29/h5,8,10-12,29H,6-7H2,1-4H3,(H2,23,24,25)/t10-,11-/m1/s1.
What are the key properties of (1R)-1-[3-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,3-dichloro-6-methoxyphenyl]azetidin-1-yl]ethanol?
(1R)-1-[3-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,3-dichloro-6-methoxyphenyl]azetidin-1-yl]ethanol has a molecular weight of 451.36 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-[5-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2,3-dichloro-6-methoxyphenyl]azetidin-1-yl]ethanol is sourced from PubChem (CID 134823438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).