2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one

C44H44F2N10O6S — CID 159388598

IUPAC2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(Oc2ccccc2F)cc2cnc(NC3CCN(S(=O)(=O)c4ccccc4)CC3)nc21.Cn1c(=O)c(Oc2ccccc2F)cc2cnc(NC3CCNCC3)nc21
InChIInChI=1S/C25H24FN5O4S.C19H20FN5O2/c1-30-23-17(15-22(24(30)32)35-21-10-6-5-9-20(21)26)16-27-25(29-23)28-18-11-13-31(14-12-18)36(33,34)19-7-3-2-4-8-19;1-25-17-12(11-22-19(24-17)23-13-6-8-21-9-7-13)10-16(18(25)26)27-15-5-3-2-4-14(15)20/h2-10,15-16,18H,11-14H2,1H3,(H,27,28,29);2-5,10-11,13,21H,6-9H2,1H3,(H,22,23,24)
InChIKeyLLUZIPOUTXEFKM-UHFFFAOYSA-N
MW878.96 g/mol
LogP5.95
Rot. Bonds10

About 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one

2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159388598) has the molecular formula C44H44F2N10O6S and a molecular weight of 878.96 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID159388598
Molecular FormulaC44H44F2N10O6S
Molecular Weight878.96 g/mol
Exact Mass878.31
IUPAC Name2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(Oc2ccccc2F)cc2cnc(NC3CCN(S(=O)(=O)c4ccccc4)CC3)nc21.Cn1c(=O)c(Oc2ccccc2F)cc2cnc(NC3CCNCC3)nc21
InChIInChI=1S/C25H24FN5O4S.C19H20FN5O2/c1-30-23-17(15-22(24(30)32)35-21-10-6-5-9-20(21)26)16-27-25(29-23)28-18-11-13-31(14-12-18)36(33,34)19-7-3-2-4-8-19;1-25-17-12(11-22-19(24-17)23-13-6-8-21-9-7-13)10-16(18(25)26)27-15-5-3-2-4-14(15)20/h2-10,15-16,18H,11-14H2,1H3,(H,27,28,29);2-5,10-11,13,21H,6-9H2,1H3,(H,22,23,24)
InChIKeyLLUZIPOUTXEFKM-UHFFFAOYSA-N
XLogP5.95
TPSA187.49 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.96
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;ethane;6-(2-fluorophenoxy)-8-methyl-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 142161276
2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162324159
2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(2-ethoxy-4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162334766
6-(2-fluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 159882081
2-(ethylamino)-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 20626992
6-(2-fluorophenoxy)-8-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one
CID 20626946
8-methyl-2-(oxan-4-ylamino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one
CID 23434577
6-(2-fluorophenoxy)-8-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 20626942
8-methyl-2-(oxan-4-ylamino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162321776
6-(2-fluorophenoxy)-8-methyl-2-(pyridin-2-ylmethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 23434556
6-(2-chlorophenyl)-8-methyl-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one;dichloromethane;methyl 4-[[6-(2-chlorophenyl)-8-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 160650065
6-(3-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 23434573

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 159388598) is 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one is Cn1c(=O)c(Oc2ccccc2F)cc2cnc(NC3CCN(S(=O)(=O)c4ccccc4)CC3)nc21.Cn1c(=O)c(Oc2ccccc2F)cc2cnc(NC3CCNCC3)nc21.
What is the InChIKey of 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is LLUZIPOUTXEFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4S.C19H20FN5O2/c1-30-23-17(15-22(24(30)32)35-21-10-6-5-9-20(21)26)16-27-25(29-23)28-18-11-13-31(14-12-18)36(33,34)19-7-3-2-4-8-19;1-25-17-12(11-22-19(24-17)23-13-6-8-21-9-7-13)10-16(18(25)26)27-15-5-3-2-4-14(15)20/h2-10,15-16,18H,11-14H2,1H3,(H,27,28,29);2-5,10-11,13,21H,6-9H2,1H3,(H,22,23,24).
What are the key properties of 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one?
2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 878.96 g/mol, XLogP of 5.95, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(piperidin-4-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159388598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).