2-(3-fluoro-4-morpholin-2-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one

C31H28FN5O5S — CID 71604242

IUPAC2-(3-fluoro-4-morpholin-2-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)c1ccccc1Cn1c(=O)c(Oc2ccccc2)cc2cnc(Nc3ccc(C4CNCCO4)c(F)c3)nc21
InChIInChI=1S/C31H28FN5O5S/c1-43(39,40)28-10-6-5-7-20(28)19-37-29-21(15-26(30(37)38)42-23-8-3-2-4-9-23)17-34-31(36-29)35-22-11-12-24(25(32)16-22)27-18-33-13-14-41-27/h2-12,15-17,27,33H,13-14,18-19H2,1H3,(H,34,35,36)
InChIKeyUPHJXRRUPNROJC-UHFFFAOYSA-N
MW601.66 g/mol
LogP4.58
Rot. Bonds8

About 2-(3-fluoro-4-morpholin-2-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one

2-(3-fluoro-4-morpholin-2-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one (PubChem CID 71604242) has the molecular formula C31H28FN5O5S and a molecular weight of 601.66 g/mol. Its IUPAC name is 2-(3-fluoro-4-morpholin-2-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(3-fluoro-4-morpholin-2-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one
PubChem CID71604242
Molecular FormulaC31H28FN5O5S
Molecular Weight601.66 g/mol
Exact Mass601.18
IUPAC Name2-(3-fluoro-4-morpholin-2-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)c1ccccc1Cn1c(=O)c(Oc2ccccc2)cc2cnc(Nc3ccc(C4CNCCO4)c(F)c3)nc21
InChIInChI=1S/C31H28FN5O5S/c1-43(39,40)28-10-6-5-7-20(28)19-37-29-21(15-26(30(37)38)42-23-8-3-2-4-9-23)17-34-31(36-29)35-22-11-12-24(25(32)16-22)27-18-33-13-14-41-27/h2-12,15-17,27,33H,13-14,18-19H2,1H3,(H,34,35,36)
InChIKeyUPHJXRRUPNROJC-UHFFFAOYSA-N
XLogP4.58
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.66
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide
CID 49830512
2-[3-[[5-Fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenoxy]acetamide
CID 15605076
2-[[1-(Benzenesulfonyl)piperidin-4-yl]amino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 20626841
2-[2-(4-Aminophenyl)ethylamino]-6-(2-fluorophenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 20626843
2-[[1-(Benzenesulfonyl)piperidin-4-yl]amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 20626894
2-[(1-Benzylsulfonylpiperidin-4-yl)amino]-6-(4-fluoro-2-methylphenoxy)-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 20626896
6-(4-Fluorophenoxy)-2-[4-(2-hydroxyethyl)anilino]-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 20626978
6-(2-Fluorophenoxy)-8-(4-fluorophenyl)-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8h)-one
CID 23434591
5-[[5-fluoro-4-[(3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-N,2-dimethylbenzenesulfonamide
CID 25059833
5-[[4-[(4-Ethyl-3-oxo-1,4-benzoxazin-6-yl)amino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25063226
8-Ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-(4-morpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 54755549
8-Ethyl-6-(2-fluoro-5-methylsulfinylphenyl)-2-[4-(4-methylmorpholin-2-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 54755550

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-morpholin-2-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(3-fluoro-4-morpholin-2-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one (CID 71604242) is 2-(3-fluoro-4-morpholin-2-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(3-fluoro-4-morpholin-2-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(3-fluoro-4-morpholin-2-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one is CS(=O)(=O)c1ccccc1Cn1c(=O)c(Oc2ccccc2)cc2cnc(Nc3ccc(C4CNCCO4)c(F)c3)nc21.
What is the InChIKey of 2-(3-fluoro-4-morpholin-2-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one?
The InChIKey is UPHJXRRUPNROJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O5S/c1-43(39,40)28-10-6-5-7-20(28)19-37-29-21(15-26(30(37)38)42-23-8-3-2-4-9-23)17-34-31(36-29)35-22-11-12-24(25(32)16-22)27-18-33-13-14-41-27/h2-12,15-17,27,33H,13-14,18-19H2,1H3,(H,34,35,36).
What are the key properties of 2-(3-fluoro-4-morpholin-2-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one?
2-(3-fluoro-4-morpholin-2-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one has a molecular weight of 601.66 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-morpholin-2-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-6-phenoxypyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71604242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).