2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one

C27H28FN5O4S — CID 20626896

IUPAC2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1Oc1cc2cnc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)nc2n(C)c1=O
InChIInChI=1S/C27H28FN5O4S/c1-18-14-21(28)8-9-23(18)37-24-15-20-16-29-27(31-25(20)32(2)26(24)34)30-22-10-12-33(13-11-22)38(35,36)17-19-6-4-3-5-7-19/h3-9,14-16,22H,10-13,17H2,1-2H3,(H,29,30,31)
InChIKeyHGAQXQJBVQGQAR-UHFFFAOYSA-N
MW537.62 g/mol
LogP3.97
Rot. Bonds7

About 2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one

2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 20626896) has the molecular formula C27H28FN5O4S and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID20626896
Molecular FormulaC27H28FN5O4S
Molecular Weight537.62 g/mol
Exact Mass537.18
IUPAC Name2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1Oc1cc2cnc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)nc2n(C)c1=O
InChIInChI=1S/C27H28FN5O4S/c1-18-14-21(28)8-9-23(18)37-24-15-20-16-29-27(31-25(20)32(2)26(24)34)30-22-10-12-33(13-11-22)38(35,36)17-19-6-4-3-5-7-19/h3-9,14-16,22H,10-13,17H2,1-2H3,(H,29,30,31)
InChIKeyHGAQXQJBVQGQAR-UHFFFAOYSA-N
XLogP3.97
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 20626896) is 2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one is Cc1cc(F)ccc1Oc1cc2cnc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)nc2n(C)c1=O.
What is the InChIKey of 2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is HGAQXQJBVQGQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4S/c1-18-14-21(28)8-9-23(18)37-24-15-20-16-29-27(31-25(20)32(2)26(24)34)30-22-10-12-33(13-11-22)38(35,36)17-19-6-4-3-5-7-19/h3-9,14-16,22H,10-13,17H2,1-2H3,(H,29,30,31).
What are the key properties of 2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one?
2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 537.62 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 20626896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).