2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one

C18H23FN8O — CID 154829179

IUPAC2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCc1nc(N2CCN(c3nc(C(C)C)c(F)c(=O)[nH]3)CC2)c2cnn(C)c2n1
InChIInChI=1S/C18H23FN8O/c1-10(2)14-13(19)17(28)24-18(23-14)27-7-5-26(6-8-27)16-12-9-20-25(4)15(12)21-11(3)22-16/h9-10H,5-8H2,1-4H3,(H,23,24,28)
InChIKeyKTQBCYDPAHQXTJ-UHFFFAOYSA-N
MW386.44 g/mol
LogP1.34
Rot. Bonds3

About 2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one

2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 154829179) has the molecular formula C18H23FN8O and a molecular weight of 386.44 g/mol. Its IUPAC name is 2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one
PubChem CID154829179
Molecular FormulaC18H23FN8O
Molecular Weight386.44 g/mol
Exact Mass386.20
IUPAC Name2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCc1nc(N2CCN(c3nc(C(C)C)c(F)c(=O)[nH]3)CC2)c2cnn(C)c2n1
InChIInChI=1S/C18H23FN8O/c1-10(2)14-13(19)17(28)24-18(23-14)27-7-5-26(6-8-27)16-12-9-20-25(4)15(12)21-11(3)22-16/h9-10H,5-8H2,1-4H3,(H,23,24,28)
InChIKeyKTQBCYDPAHQXTJ-UHFFFAOYSA-N
XLogP1.34
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one (CID 154829179) is 2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one is Cc1nc(N2CCN(c3nc(C(C)C)c(F)c(=O)[nH]3)CC2)c2cnn(C)c2n1.
What is the InChIKey of 2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is KTQBCYDPAHQXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN8O/c1-10(2)14-13(19)17(28)24-18(23-14)27-7-5-26(6-8-27)16-12-9-20-25(4)15(12)21-11(3)22-16/h9-10H,5-8H2,1-4H3,(H,23,24,28).
What are the key properties of 2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one?
2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 386.44 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 154829179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).