1-[4-[2-[4-amino-3-(1-methylindol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone

C23H27N7O — CID 177375618

IUPAC1-[4-[2-[4-amino-3-(1-methylindol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CCn2nc(-c3ccc4c(ccn4C)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H27N7O/c1-15(31)29-10-5-16(6-11-29)7-12-30-23-20(22(24)25-14-26-23)21(27-30)18-3-4-19-17(13-18)8-9-28(19)2/h3-4,8-9,13-14,16H,5-7,10-12H2,1-2H3,(H2,24,25,26)
InChIKeyPNUJJFSOEXQBMC-UHFFFAOYSA-N
MW417.52 g/mol
LogP3.22
Rot. Bonds4

About 1-[4-[2-[4-amino-3-(1-methylindol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone

1-[4-[2-[4-amino-3-(1-methylindol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone (PubChem CID 177375618) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 1-[4-[2-[4-amino-3-(1-methylindol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-amino-3-(1-methylindol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone
PubChem CID177375618
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name1-[4-[2-[4-amino-3-(1-methylindol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(CCn2nc(-c3ccc4c(ccn4C)c3)c3c(N)ncnc32)CC1
InChIInChI=1S/C23H27N7O/c1-15(31)29-10-5-16(6-11-29)7-12-30-23-20(22(24)25-14-26-23)21(27-30)18-3-4-19-17(13-18)8-9-28(19)2/h3-4,8-9,13-14,16H,5-7,10-12H2,1-2H3,(H2,24,25,26)
InChIKeyPNUJJFSOEXQBMC-UHFFFAOYSA-N
XLogP3.22
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[1-[2-(1-acetylpiperidin-4-yl)ethyl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]phenyl]acetamide
CID 177375651
1-[4-[2-[4-amino-3-(6-methyl-1H-indol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone
CID 177375622
3-(6-ethoxynaphthalen-2-yl)-1-(2-piperidin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 70686760
3-(1H-indol-5-yl)-1-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 177375608
3-[6-(2-methoxyethoxy)naphthalen-2-yl]-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 122442416
butyl 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 175892726
2-(4-acetylpiperazin-1-yl)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]pyrimidine-5-carboxamide
CID 164793354
2-[4-amino-3-(6-ethoxynaphthalen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-morpholin-4-ylethanone
CID 135334476
1-[4-[2-[6-amino-8-(2-bromo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl]piperidin-1-yl]ethanone
CID 68675027
1-[4-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one
CID 167297547
3-(6-ethoxynaphthalen-2-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 155548620
3-(2-amino-1H-indol-5-yl)-1-(4-chlorobutyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 175361011

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-amino-3-(1-methylindol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[4-amino-3-(1-methylindol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone (CID 177375618) is 1-[4-[2-[4-amino-3-(1-methylindol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-amino-3-(1-methylindol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[4-amino-3-(1-methylindol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(CCn2nc(-c3ccc4c(ccn4C)c3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[2-[4-amino-3-(1-methylindol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone?
The InChIKey is PNUJJFSOEXQBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-15(31)29-10-5-16(6-11-29)7-12-30-23-20(22(24)25-14-26-23)21(27-30)18-3-4-19-17(13-18)8-9-28(19)2/h3-4,8-9,13-14,16H,5-7,10-12H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[4-[2-[4-amino-3-(1-methylindol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone?
1-[4-[2-[4-amino-3-(1-methylindol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone has a molecular weight of 417.52 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-amino-3-(1-methylindol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 177375618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).