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

C19H27N9O — CID 155540994

IUPAC1-[3-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCc1cc(-c2nn(C3CCCN(C(=O)CN(C)C)C3)c3ncnc(N)c23)nn1C
InChIInChI=1S/C19H27N9O/c1-12-8-14(23-26(12)4)17-16-18(20)21-11-22-19(16)28(24-17)13-6-5-7-27(9-13)15(29)10-25(2)3/h8,11,13H,5-7,9-10H2,1-4H3,(H2,20,21,22)
InChIKeyPMTUBYPQTHBSPO-UHFFFAOYSA-N
MW397.49 g/mol
LogP0.84
Rot. Bonds4

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

1-[3-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 155540994) has the molecular formula C19H27N9O and a molecular weight of 397.49 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[3-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
PubChem CID155540994
Molecular FormulaC19H27N9O
Molecular Weight397.49 g/mol
Exact Mass397.23
IUPAC Name1-[3-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone
SMILESCc1cc(-c2nn(C3CCCN(C(=O)CN(C)C)C3)c3ncnc(N)c23)nn1C
InChIInChI=1S/C19H27N9O/c1-12-8-14(23-26(12)4)17-16-18(20)21-11-22-19(16)28(24-17)13-6-5-7-27(9-13)15(29)10-25(2)3/h8,11,13H,5-7,9-10H2,1-4H3,(H2,20,21,22)
InChIKeyPMTUBYPQTHBSPO-UHFFFAOYSA-N
XLogP0.84
TPSA110.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[3-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone (CID 155540994) is 1-[3-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[3-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[3-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone is Cc1cc(-c2nn(C3CCCN(C(=O)CN(C)C)C3)c3ncnc(N)c23)nn1C.
What is the InChIKey of 1-[3-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is PMTUBYPQTHBSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N9O/c1-12-8-14(23-26(12)4)17-16-18(20)21-11-22-19(16)28(24-17)13-6-5-7-27(9-13)15(29)10-25(2)3/h8,11,13H,5-7,9-10H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[3-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone?
1-[3-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 397.49 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-3-(1,5-dimethylpyrazol-3-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 155540994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).