2-(4-methylphenoxy)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

C20H24N6O2 — CID 16617311

IUPAC2-(4-methylphenoxy)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(OC(C)C(=O)N2CCN(c3ncnc4c3cnn4C)CC2)cc1
InChIInChI=1S/C20H24N6O2/c1-14-4-6-16(7-5-14)28-15(2)20(27)26-10-8-25(9-11-26)19-17-12-23-24(3)18(17)21-13-22-19/h4-7,12-13,15H,8-11H2,1-3H3
InChIKeyHQDDDLANTNIHJS-UHFFFAOYSA-N
MW380.45 g/mol
LogP1.79
Rot. Bonds4

About 2-(4-methylphenoxy)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

2-(4-methylphenoxy)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 16617311) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-methylphenoxy)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID16617311
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name2-(4-methylphenoxy)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1ccc(OC(C)C(=O)N2CCN(c3ncnc4c3cnn4C)CC2)cc1
InChIInChI=1S/C20H24N6O2/c1-14-4-6-16(7-5-14)28-15(2)20(27)26-10-8-25(9-11-26)19-17-12-23-24(3)18(17)21-13-22-19/h4-7,12-13,15H,8-11H2,1-3H3
InChIKeyHQDDDLANTNIHJS-UHFFFAOYSA-N
XLogP1.79
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(4-methylphenoxy)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 16617311) is 2-(4-methylphenoxy)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-methylphenoxy)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-methylphenoxy)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is Cc1ccc(OC(C)C(=O)N2CCN(c3ncnc4c3cnn4C)CC2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is HQDDDLANTNIHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-14-4-6-16(7-5-14)28-15(2)20(27)26-10-8-25(9-11-26)19-17-12-23-24(3)18(17)21-13-22-19/h4-7,12-13,15H,8-11H2,1-3H3.
What are the key properties of 2-(4-methylphenoxy)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
2-(4-methylphenoxy)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 380.45 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 16617311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).