6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4-[(2-propan-2-ylphenyl)methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one

C28H34FN5O — CID 142620140

IUPAC6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4-[(2-propan-2-ylphenyl)methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one
SMILESCc1cccc(F)c1N1CCC(N2Cc3nn(C)cc3N(Cc3ccccc3C(C)C)C2=O)CC1
InChIInChI=1S/C28H34FN5O/c1-19(2)23-10-6-5-9-21(23)16-34-26-18-31(4)30-25(26)17-33(28(34)35)22-12-14-32(15-13-22)27-20(3)8-7-11-24(27)29/h5-11,18-19,22H,12-17H2,1-4H3
InChIKeyICYDYCAXHYXFGU-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.60
Rot. Bonds5

About 6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4-[(2-propan-2-ylphenyl)methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one

6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4-[(2-propan-2-ylphenyl)methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one (PubChem CID 142620140) has the molecular formula C28H34FN5O and a molecular weight of 475.61 g/mol. Its IUPAC name is 6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4-[(2-propan-2-ylphenyl)methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4-[(2-propan-2-ylphenyl)methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one
PubChem CID142620140
Molecular FormulaC28H34FN5O
Molecular Weight475.61 g/mol
Exact Mass475.27
IUPAC Name6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4-[(2-propan-2-ylphenyl)methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one
SMILESCc1cccc(F)c1N1CCC(N2Cc3nn(C)cc3N(Cc3ccccc3C(C)C)C2=O)CC1
InChIInChI=1S/C28H34FN5O/c1-19(2)23-10-6-5-9-21(23)16-34-26-18-31(4)30-25(26)17-33(28(34)35)22-12-14-32(15-13-22)27-20(3)8-7-11-24(27)29/h5-11,18-19,22H,12-17H2,1-4H3
InChIKeyICYDYCAXHYXFGU-UHFFFAOYSA-N
XLogP5.60
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4-[(2-propan-2-ylphenyl)methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one?
The IUPAC name of 6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4-[(2-propan-2-ylphenyl)methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one (CID 142620140) is 6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4-[(2-propan-2-ylphenyl)methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4-[(2-propan-2-ylphenyl)methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one?
The canonical SMILES for 6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4-[(2-propan-2-ylphenyl)methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one is Cc1cccc(F)c1N1CCC(N2Cc3nn(C)cc3N(Cc3ccccc3C(C)C)C2=O)CC1.
What is the InChIKey of 6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4-[(2-propan-2-ylphenyl)methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one?
The InChIKey is ICYDYCAXHYXFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O/c1-19(2)23-10-6-5-9-21(23)16-34-26-18-31(4)30-25(26)17-33(28(34)35)22-12-14-32(15-13-22)27-20(3)8-7-11-24(27)29/h5-11,18-19,22H,12-17H2,1-4H3.
What are the key properties of 6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4-[(2-propan-2-ylphenyl)methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one?
6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4-[(2-propan-2-ylphenyl)methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one has a molecular weight of 475.61 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-fluoro-6-methylphenyl)piperidin-4-yl]-2-methyl-4-[(2-propan-2-ylphenyl)methyl]-7H-pyrazolo[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 142620140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).