1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone

C18H20FN7O — CID 136534570

IUPAC1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
SMILESCn1ncc2c(N)nc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc21
InChIInChI=1S/C18H20FN7O/c1-24-17-13(11-21-24)16(20)22-18(23-17)26-8-6-25(7-9-26)15(27)10-12-4-2-3-5-14(12)19/h2-5,11H,6-10H2,1H3,(H2,20,22,23)
InChIKeyYSPFROWGQFQVAK-UHFFFAOYSA-N
MW369.40 g/mol
LogP0.98
Rot. Bonds3

About 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone

1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 136534570) has the molecular formula C18H20FN7O and a molecular weight of 369.40 g/mol. Its IUPAC name is 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
PubChem CID136534570
Molecular FormulaC18H20FN7O
Molecular Weight369.40 g/mol
Exact Mass369.17
IUPAC Name1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
SMILESCn1ncc2c(N)nc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc21
InChIInChI=1S/C18H20FN7O/c1-24-17-13(11-21-24)16(20)22-18(23-17)26-8-6-25(7-9-26)15(27)10-12-4-2-3-5-14(12)19/h2-5,11H,6-10H2,1H3,(H2,20,22,23)
InChIKeyYSPFROWGQFQVAK-UHFFFAOYSA-N
XLogP0.98
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 56820365
2-(2-fluorophenyl)-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 122333558
2-(2-fluorophenyl)-1-(1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepin-5-yl)ethanone
CID 92566458
5-[4-[2-(2,3-difluorophenyl)acetyl]piperazin-1-yl]-2-methylpyridazin-3-one
CID 91778169
2-(2-fluorophenyl)-1-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122332331
1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone
CID 86949788
1-[4-(3,5-dimethylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 113075631
1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 113079899
4-amino-N-[(2-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 53143993
1-[4-(3-aminopropyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 43251243
2-(2-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]ethanone
CID 173160749
2-(2-fluorophenyl)-1-[4-(6-imidazol-1-yl-2-methylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122338526

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone (CID 136534570) is 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone is Cn1ncc2c(N)nc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc21.
What is the InChIKey of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is YSPFROWGQFQVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN7O/c1-24-17-13(11-21-24)16(20)22-18(23-17)26-8-6-25(7-9-26)15(27)10-12-4-2-3-5-14(12)19/h2-5,11H,6-10H2,1H3,(H2,20,22,23).
What are the key properties of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone?
1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 369.40 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 136534570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).