1-[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one

C17H23FN6O — CID 126899784

IUPAC1-[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one
SMILESCc1nc(N2CCC(N3CC(CF)CC3=O)CC2)c2cnn(C)c2n1
InChIInChI=1S/C17H23FN6O/c1-11-20-16-14(9-19-22(16)2)17(21-11)23-5-3-13(4-6-23)24-10-12(8-18)7-15(24)25/h9,12-13H,3-8,10H2,1-2H3
InChIKeyDMJMRAHEVYDOQN-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.46
Rot. Bonds3

About 1-[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one

1-[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one (PubChem CID 126899784) has the molecular formula C17H23FN6O and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one
PubChem CID126899784
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name1-[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one
SMILESCc1nc(N2CCC(N3CC(CF)CC3=O)CC2)c2cnn(C)c2n1
InChIInChI=1S/C17H23FN6O/c1-11-20-16-14(9-19-22(16)2)17(21-11)23-5-3-13(4-6-23)24-10-12(8-18)7-15(24)25/h9,12-13H,3-8,10H2,1-2H3
InChIKeyDMJMRAHEVYDOQN-UHFFFAOYSA-N
XLogP1.46
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one?
The IUPAC name of 1-[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one (CID 126899784) is 1-[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one is Cc1nc(N2CCC(N3CC(CF)CC3=O)CC2)c2cnn(C)c2n1.
What is the InChIKey of 1-[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one?
The InChIKey is DMJMRAHEVYDOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O/c1-11-20-16-14(9-19-22(16)2)17(21-11)23-5-3-13(4-6-23)24-10-12(8-18)7-15(24)25/h9,12-13H,3-8,10H2,1-2H3.
What are the key properties of 1-[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one?
1-[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one has a molecular weight of 346.41 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]-4-(fluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 126899784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).