1-[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-methylbutan-1-one

C22H28N6O — CID 42671829

IUPAC1-[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCCc1nc(N2CCN(C(=O)CC(C)C)CC2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C22H28N6O/c1-4-19-24-21(27-12-10-26(11-13-27)20(29)14-16(2)3)18-15-23-28(22(18)25-19)17-8-6-5-7-9-17/h5-9,15-16H,4,10-14H2,1-3H3
InChIKeyLCKWXDUFBWTGQZ-UHFFFAOYSA-N
MW392.51 g/mol
LogP3.07
Rot. Bonds5

About 1-[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-methylbutan-1-one

1-[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 42671829) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-methylbutan-1-one
PubChem CID42671829
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name1-[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCCc1nc(N2CCN(C(=O)CC(C)C)CC2)c2cnn(-c3ccccc3)c2n1
InChIInChI=1S/C22H28N6O/c1-4-19-24-21(27-12-10-26(11-13-27)20(29)14-16(2)3)18-15-23-28(22(18)25-19)17-8-6-5-7-9-17/h5-9,15-16H,4,10-14H2,1-3H3
InChIKeyLCKWXDUFBWTGQZ-UHFFFAOYSA-N
XLogP3.07
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-methylbutan-1-one (CID 42671829) is 1-[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-methylbutan-1-one is CCc1nc(N2CCN(C(=O)CC(C)C)CC2)c2cnn(-c3ccccc3)c2n1.
What is the InChIKey of 1-[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is LCKWXDUFBWTGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-4-19-24-21(27-12-10-26(11-13-27)20(29)14-16(2)3)18-15-23-28(22(18)25-19)17-8-6-5-7-9-17/h5-9,15-16H,4,10-14H2,1-3H3.
What are the key properties of 1-[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-methylbutan-1-one?
1-[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 392.51 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-ethyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 42671829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).