3-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide

C26H27ClN8O2 — CID 89420659

IUPAC3-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide
SMILESCCNC(=O)c1c(C)c(Cl)cc(C(C)n2nc(-c3ccc4cn[nH]c4c3)c3c(N)ncnc32)c1OCC
InChIInChI=1S/C26H27ClN8O2/c1-5-29-26(36)20-13(3)18(27)10-17(23(20)37-6-2)14(4)35-25-21(24(28)30-12-31-25)22(34-35)15-7-8-16-11-32-33-19(16)9-15/h7-12,14H,5-6H2,1-4H3,(H,29,36)(H,32,33)(H2,28,30,31)
InChIKeyYBSVOGCAZYSWOK-UHFFFAOYSA-N
MW519.01 g/mol
LogP4.67
Rot. Bonds7

About 3-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide

3-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide (PubChem CID 89420659) has the molecular formula C26H27ClN8O2 and a molecular weight of 519.01 g/mol. Its IUPAC name is 3-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide.

Molecular Properties

Compound Name3-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide
PubChem CID89420659
Molecular FormulaC26H27ClN8O2
Molecular Weight519.01 g/mol
Exact Mass518.19
IUPAC Name3-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide
SMILESCCNC(=O)c1c(C)c(Cl)cc(C(C)n2nc(-c3ccc4cn[nH]c4c3)c3c(N)ncnc32)c1OCC
InChIInChI=1S/C26H27ClN8O2/c1-5-29-26(36)20-13(3)18(27)10-17(23(20)37-6-2)14(4)35-25-21(24(28)30-12-31-25)22(34-35)15-7-8-16-11-32-33-19(16)9-15/h7-12,14H,5-6H2,1-4H3,(H,29,36)(H,32,33)(H2,28,30,31)
InChIKeyYBSVOGCAZYSWOK-UHFFFAOYSA-N
XLogP4.67
TPSA136.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.01
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide?
The IUPAC name of 3-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide (CID 89420659) is 3-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide.
What is the SMILES notation for 3-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide?
The canonical SMILES for 3-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide is CCNC(=O)c1c(C)c(Cl)cc(C(C)n2nc(-c3ccc4cn[nH]c4c3)c3c(N)ncnc32)c1OCC.
What is the InChIKey of 3-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide?
The InChIKey is YBSVOGCAZYSWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN8O2/c1-5-29-26(36)20-13(3)18(27)10-17(23(20)37-6-2)14(4)35-25-21(24(28)30-12-31-25)22(34-35)15-7-8-16-11-32-33-19(16)9-15/h7-12,14H,5-6H2,1-4H3,(H,29,36)(H,32,33)(H2,28,30,31).
What are the key properties of 3-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide?
3-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide has a molecular weight of 519.01 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-amino-3-(1H-indazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-ethoxy-N-ethyl-6-methylbenzamide is sourced from PubChem (CID 89420659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).