(2R)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol

C23H31ClN6O2 — CID 89420920

IUPAC(2R)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol
SMILESCCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(C[C@@H](C)O)C1
InChIInChI=1S/C23H31ClN6O2/c1-6-32-21-17(15(5)30-23-20(14(4)28-30)22(25)26-11-27-23)7-18(24)13(3)19(21)16-9-29(10-16)8-12(2)31/h7,11-12,15-16,31H,6,8-10H2,1-5H3,(H2,25,26,27)/t12-,15?/m1/s1
InChIKeyFBRKRAOGHVCFCB-KEKZHRQWSA-N
MW458.99 g/mol
LogP3.47
Rot. Bonds7

About (2R)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol

(2R)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol (PubChem CID 89420920) has the molecular formula C23H31ClN6O2 and a molecular weight of 458.99 g/mol. Its IUPAC name is (2R)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol
PubChem CID89420920
Molecular FormulaC23H31ClN6O2
Molecular Weight458.99 g/mol
Exact Mass458.22
IUPAC Name(2R)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol
SMILESCCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(C[C@@H](C)O)C1
InChIInChI=1S/C23H31ClN6O2/c1-6-32-21-17(15(5)30-23-20(14(4)28-30)22(25)26-11-27-23)7-18(24)13(3)19(21)16-9-29(10-16)8-12(2)31/h7,11-12,15-16,31H,6,8-10H2,1-5H3,(H2,25,26,27)/t12-,15?/m1/s1
InChIKeyFBRKRAOGHVCFCB-KEKZHRQWSA-N
XLogP3.47
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol (CID 89420920) is (2R)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol is CCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(C[C@@H](C)O)C1.
What is the InChIKey of (2R)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol?
The InChIKey is FBRKRAOGHVCFCB-KEKZHRQWSA-N. The full InChI is InChI=1S/C23H31ClN6O2/c1-6-32-21-17(15(5)30-23-20(14(4)28-30)22(25)26-11-27-23)7-18(24)13(3)19(21)16-9-29(10-16)8-12(2)31/h7,11-12,15-16,31H,6,8-10H2,1-5H3,(H2,25,26,27)/t12-,15?/m1/s1.
What are the key properties of (2R)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol?
(2R)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol has a molecular weight of 458.99 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol is sourced from PubChem (CID 89420920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).