2-[3-[6-(2,6-dimethylmorpholin-4-yl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxyphenyl]-1-(3-methylphenyl)ethanone

C27H29N5O3 — CID 157448561

IUPAC2-[3-[6-(2,6-dimethylmorpholin-4-yl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxyphenyl]-1-(3-methylphenyl)ethanone
SMILESCc1cccc(C(=O)Cc2cccc(Oc3nc(N4CC(C)OC(C)C4)nc4nn(C)cc34)c2)c1
InChIInChI=1S/C27H29N5O3/c1-17-7-5-9-21(11-17)24(33)13-20-8-6-10-22(12-20)35-26-23-16-31(4)30-25(23)28-27(29-26)32-14-18(2)34-19(3)15-32/h5-12,16,18-19H,13-15H2,1-4H3
InChIKeyBSNFQZNDYJKOBE-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.50
Rot. Bonds6

About 2-[3-[6-(2,6-dimethylmorpholin-4-yl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxyphenyl]-1-(3-methylphenyl)ethanone

2-[3-[6-(2,6-dimethylmorpholin-4-yl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxyphenyl]-1-(3-methylphenyl)ethanone (PubChem CID 157448561) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[3-[6-(2,6-dimethylmorpholin-4-yl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxyphenyl]-1-(3-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[3-[6-(2,6-dimethylmorpholin-4-yl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxyphenyl]-1-(3-methylphenyl)ethanone
PubChem CID157448561
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name2-[3-[6-(2,6-dimethylmorpholin-4-yl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxyphenyl]-1-(3-methylphenyl)ethanone
SMILESCc1cccc(C(=O)Cc2cccc(Oc3nc(N4CC(C)OC(C)C4)nc4nn(C)cc34)c2)c1
InChIInChI=1S/C27H29N5O3/c1-17-7-5-9-21(11-17)24(33)13-20-8-6-10-22(12-20)35-26-23-16-31(4)30-25(23)28-27(29-26)32-14-18(2)34-19(3)15-32/h5-12,16,18-19H,13-15H2,1-4H3
InChIKeyBSNFQZNDYJKOBE-UHFFFAOYSA-N
XLogP4.50
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(2,6-dimethylmorpholin-4-yl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxyphenyl]-1-(3-methylphenyl)ethanone?
The IUPAC name of 2-[3-[6-(2,6-dimethylmorpholin-4-yl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxyphenyl]-1-(3-methylphenyl)ethanone (CID 157448561) is 2-[3-[6-(2,6-dimethylmorpholin-4-yl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxyphenyl]-1-(3-methylphenyl)ethanone.
What is the SMILES notation for 2-[3-[6-(2,6-dimethylmorpholin-4-yl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxyphenyl]-1-(3-methylphenyl)ethanone?
The canonical SMILES for 2-[3-[6-(2,6-dimethylmorpholin-4-yl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxyphenyl]-1-(3-methylphenyl)ethanone is Cc1cccc(C(=O)Cc2cccc(Oc3nc(N4CC(C)OC(C)C4)nc4nn(C)cc34)c2)c1.
What is the InChIKey of 2-[3-[6-(2,6-dimethylmorpholin-4-yl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxyphenyl]-1-(3-methylphenyl)ethanone?
The InChIKey is BSNFQZNDYJKOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-17-7-5-9-21(11-17)24(33)13-20-8-6-10-22(12-20)35-26-23-16-31(4)30-25(23)28-27(29-26)32-14-18(2)34-19(3)15-32/h5-12,16,18-19H,13-15H2,1-4H3.
What are the key properties of 2-[3-[6-(2,6-dimethylmorpholin-4-yl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxyphenyl]-1-(3-methylphenyl)ethanone?
2-[3-[6-(2,6-dimethylmorpholin-4-yl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxyphenyl]-1-(3-methylphenyl)ethanone has a molecular weight of 471.56 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(2,6-dimethylmorpholin-4-yl)-2-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxyphenyl]-1-(3-methylphenyl)ethanone is sourced from PubChem (CID 157448561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).