6-[6-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2H-1,3-benzoxazol-3-yl]-3-phenyl-N-(2-propan-2-ylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C37H43N7O2S — CID 118964360

IUPAC6-[6-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2H-1,3-benzoxazol-3-yl]-3-phenyl-N-(2-propan-2-ylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOCCN1CCC(c2cc3c(cc2C)N(c2nc(Nc4ccccc4SC(C)C)c4c(-c5ccccc5)[nH]nc4n2)C(C)O3)CC1
InChIInChI=1S/C37H43N7O2S/c1-23(2)47-32-14-10-9-13-29(32)38-35-33-34(27-11-7-6-8-12-27)41-42-36(33)40-37(39-35)44-25(4)46-31-22-28(24(3)21-30(31)44)26-15-17-43(18-16-26)19-20-45-5/h6-14,21-23,25-26H,15-20H2,1-5H3,(H2,38,39,40,41,42)
InChIKeyGELSSMRXRIASMP-UHFFFAOYSA-N
MW649.87 g/mol
LogP8.27
Rot. Bonds10

About 6-[6-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2H-1,3-benzoxazol-3-yl]-3-phenyl-N-(2-propan-2-ylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

6-[6-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2H-1,3-benzoxazol-3-yl]-3-phenyl-N-(2-propan-2-ylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 118964360) has the molecular formula C37H43N7O2S and a molecular weight of 649.87 g/mol. Its IUPAC name is 6-[6-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2H-1,3-benzoxazol-3-yl]-3-phenyl-N-(2-propan-2-ylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[6-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2H-1,3-benzoxazol-3-yl]-3-phenyl-N-(2-propan-2-ylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID118964360
Molecular FormulaC37H43N7O2S
Molecular Weight649.87 g/mol
Exact Mass649.32
IUPAC Name6-[6-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2H-1,3-benzoxazol-3-yl]-3-phenyl-N-(2-propan-2-ylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOCCN1CCC(c2cc3c(cc2C)N(c2nc(Nc4ccccc4SC(C)C)c4c(-c5ccccc5)[nH]nc4n2)C(C)O3)CC1
InChIInChI=1S/C37H43N7O2S/c1-23(2)47-32-14-10-9-13-29(32)38-35-33-34(27-11-7-6-8-12-27)41-42-36(33)40-37(39-35)44-25(4)46-31-22-28(24(3)21-30(31)44)26-15-17-43(18-16-26)19-20-45-5/h6-14,21-23,25-26H,15-20H2,1-5H3,(H2,38,39,40,41,42)
InChIKeyGELSSMRXRIASMP-UHFFFAOYSA-N
XLogP8.27
TPSA91.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.87
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[6-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2H-1,3-benzoxazol-3-yl]-3-phenyl-N-(2-propan-2-ylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2H-1,3-benzoxazol-3-yl]-3-phenyl-N-(2-propan-2-ylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-[6-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2H-1,3-benzoxazol-3-yl]-3-phenyl-N-(2-propan-2-ylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 118964360) is 6-[6-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2H-1,3-benzoxazol-3-yl]-3-phenyl-N-(2-propan-2-ylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[6-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2H-1,3-benzoxazol-3-yl]-3-phenyl-N-(2-propan-2-ylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-[6-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2H-1,3-benzoxazol-3-yl]-3-phenyl-N-(2-propan-2-ylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is COCCN1CCC(c2cc3c(cc2C)N(c2nc(Nc4ccccc4SC(C)C)c4c(-c5ccccc5)[nH]nc4n2)C(C)O3)CC1.
What is the InChIKey of 6-[6-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2H-1,3-benzoxazol-3-yl]-3-phenyl-N-(2-propan-2-ylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GELSSMRXRIASMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N7O2S/c1-23(2)47-32-14-10-9-13-29(32)38-35-33-34(27-11-7-6-8-12-27)41-42-36(33)40-37(39-35)44-25(4)46-31-22-28(24(3)21-30(31)44)26-15-17-43(18-16-26)19-20-45-5/h6-14,21-23,25-26H,15-20H2,1-5H3,(H2,38,39,40,41,42).
What are the key properties of 6-[6-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2H-1,3-benzoxazol-3-yl]-3-phenyl-N-(2-propan-2-ylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
6-[6-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2H-1,3-benzoxazol-3-yl]-3-phenyl-N-(2-propan-2-ylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 649.87 g/mol, XLogP of 8.27, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[1-(2-methoxyethyl)piperidin-4-yl]-2,5-dimethyl-2H-1,3-benzoxazol-3-yl]-3-phenyl-N-(2-propan-2-ylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 118964360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).