5-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-1-(1-cyclopropylpyrazol-4-yl)piperidin-2-one

C25H23ClFN7O — CID 166122199

IUPAC5-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-1-(1-cyclopropylpyrazol-4-yl)piperidin-2-one
SMILESCc1nc2nc(C3CCC(=O)N(c4cnn(C5CC5)c4)C3)nc(-c3ccc(Cl)cc3F)c2nc1C
InChIInChI=1S/C25H23ClFN7O/c1-13-14(2)30-25-23(29-13)22(19-7-4-16(26)9-20(19)27)31-24(32-25)15-3-8-21(35)33(11-15)18-10-28-34(12-18)17-5-6-17/h4,7,9-10,12,15,17H,3,5-6,8,11H2,1-2H3
InChIKeyDYMMBZUDBYUMOS-UHFFFAOYSA-N
MW491.96 g/mol
LogP4.94
Rot. Bonds4

About 5-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-1-(1-cyclopropylpyrazol-4-yl)piperidin-2-one

5-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-1-(1-cyclopropylpyrazol-4-yl)piperidin-2-one (PubChem CID 166122199) has the molecular formula C25H23ClFN7O and a molecular weight of 491.96 g/mol. Its IUPAC name is 5-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-1-(1-cyclopropylpyrazol-4-yl)piperidin-2-one.

Molecular Properties

Compound Name5-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-1-(1-cyclopropylpyrazol-4-yl)piperidin-2-one
PubChem CID166122199
Molecular FormulaC25H23ClFN7O
Molecular Weight491.96 g/mol
Exact Mass491.16
IUPAC Name5-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-1-(1-cyclopropylpyrazol-4-yl)piperidin-2-one
SMILESCc1nc2nc(C3CCC(=O)N(c4cnn(C5CC5)c4)C3)nc(-c3ccc(Cl)cc3F)c2nc1C
InChIInChI=1S/C25H23ClFN7O/c1-13-14(2)30-25-23(29-13)22(19-7-4-16(26)9-20(19)27)31-24(32-25)15-3-8-21(35)33(11-15)18-10-28-34(12-18)17-5-6-17/h4,7,9-10,12,15,17H,3,5-6,8,11H2,1-2H3
InChIKeyDYMMBZUDBYUMOS-UHFFFAOYSA-N
XLogP4.94
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.96
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-1-(1-cyclopropylpyrazol-4-yl)piperidin-2-one?
The IUPAC name of 5-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-1-(1-cyclopropylpyrazol-4-yl)piperidin-2-one (CID 166122199) is 5-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-1-(1-cyclopropylpyrazol-4-yl)piperidin-2-one.
What is the SMILES notation for 5-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-1-(1-cyclopropylpyrazol-4-yl)piperidin-2-one?
The canonical SMILES for 5-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-1-(1-cyclopropylpyrazol-4-yl)piperidin-2-one is Cc1nc2nc(C3CCC(=O)N(c4cnn(C5CC5)c4)C3)nc(-c3ccc(Cl)cc3F)c2nc1C.
What is the InChIKey of 5-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-1-(1-cyclopropylpyrazol-4-yl)piperidin-2-one?
The InChIKey is DYMMBZUDBYUMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN7O/c1-13-14(2)30-25-23(29-13)22(19-7-4-16(26)9-20(19)27)31-24(32-25)15-3-8-21(35)33(11-15)18-10-28-34(12-18)17-5-6-17/h4,7,9-10,12,15,17H,3,5-6,8,11H2,1-2H3.
What are the key properties of 5-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-1-(1-cyclopropylpyrazol-4-yl)piperidin-2-one?
5-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-1-(1-cyclopropylpyrazol-4-yl)piperidin-2-one has a molecular weight of 491.96 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chloro-2-fluorophenyl)-6,7-dimethylpteridin-2-yl]-1-(1-cyclopropylpyrazol-4-yl)piperidin-2-one is sourced from PubChem (CID 166122199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).