2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(2-ethoxy-4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride

C28H31ClFN5O5S — CID 162334766

IUPAC2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(2-ethoxy-4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
SMILESCCOc1cc(F)ccc1Oc1cc2cnc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)nc2n(C)c1=O.Cl
InChIInChI=1S/C28H30FN5O5S.ClH/c1-3-38-24-16-21(29)9-10-23(24)39-25-15-20-17-30-28(32-26(20)33(2)27(25)35)31-22-11-13-34(14-12-22)40(36,37)18-19-7-5-4-6-8-19;/h4-10,15-17,22H,3,11-14,18H2,1-2H3,(H,30,31,32);1H
InChIKeyMAVBCGOBABASAQ-UHFFFAOYSA-N
MW604.10 g/mol
LogP4.49
Rot. Bonds9

About 2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(2-ethoxy-4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride

2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(2-ethoxy-4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride (PubChem CID 162334766) has the molecular formula C28H31ClFN5O5S and a molecular weight of 604.10 g/mol. Its IUPAC name is 2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(2-ethoxy-4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride.

Molecular Properties

Compound Name2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(2-ethoxy-4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
PubChem CID162334766
Molecular FormulaC28H31ClFN5O5S
Molecular Weight604.10 g/mol
Exact Mass603.17
IUPAC Name2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(2-ethoxy-4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
SMILESCCOc1cc(F)ccc1Oc1cc2cnc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)nc2n(C)c1=O.Cl
InChIInChI=1S/C28H30FN5O5S.ClH/c1-3-38-24-16-21(29)9-10-23(24)39-25-15-20-17-30-28(32-26(20)33(2)27(25)35)31-22-11-13-34(14-12-22)40(36,37)18-19-7-5-4-6-8-19;/h4-10,15-17,22H,3,11-14,18H2,1-2H3,(H,30,31,32);1H
InChIKeyMAVBCGOBABASAQ-UHFFFAOYSA-N
XLogP4.49
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.10
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-(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
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
8-methyl-2-(oxan-4-ylamino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162321776
8-methyl-2-(oxan-4-ylamino)-6-phenoxypyrido[2,3-d]pyrimidin-7-one
CID 23434577
6-(3-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 23434573
8-methyl-6-(2-methylphenyl)-2-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 162326219
N-(1-benzylsulfonylpiperidin-4-yl)-5-methylpyrimidin-2-amine
CID 75433513
6-(4-fluorophenoxy)-8-methyl-2-(2-phenylethylamino)pyrido[2,3-d]pyrimidin-7-one
CID 20626976
6-(2-fluorophenoxy)-8-methyl-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidin-7-one
CID 20626946
N-(1-benzylsulfonylpiperidin-4-yl)-5-bromopyrimidin-2-amine
CID 133306530
N-(1-benzylsulfonylpiperidin-4-yl)-4,6-dimethylpyrimidin-2-amine
CID 133306595

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(2-ethoxy-4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride?
The IUPAC name of 2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(2-ethoxy-4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride (CID 162334766) is 2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(2-ethoxy-4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride.
What is the SMILES notation for 2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(2-ethoxy-4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride?
The canonical SMILES for 2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(2-ethoxy-4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride is CCOc1cc(F)ccc1Oc1cc2cnc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)nc2n(C)c1=O.Cl.
What is the InChIKey of 2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(2-ethoxy-4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride?
The InChIKey is MAVBCGOBABASAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O5S.ClH/c1-3-38-24-16-21(29)9-10-23(24)39-25-15-20-17-30-28(32-26(20)33(2)27(25)35)31-22-11-13-34(14-12-22)40(36,37)18-19-7-5-4-6-8-19;/h4-10,15-17,22H,3,11-14,18H2,1-2H3,(H,30,31,32);1H.
What are the key properties of 2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(2-ethoxy-4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride?
2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(2-ethoxy-4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride has a molecular weight of 604.10 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylsulfonylpiperidin-4-yl)amino]-6-(2-ethoxy-4-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride is sourced from PubChem (CID 162334766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).