N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide

C36H40FN7O4S2 — CID 159545055

IUPACN-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide
SMILESC=S(=O)(c1ccccc1)c1ccc(-c2cc3cnc(Nc4ccc(NC5CCCN(C)C5)cc4)nc3n(CCN(C)S(C)(=O)=O)c2=O)c(F)c1
InChIInChI=1S/C36H40FN7O4S2/c1-42-18-8-9-28(24-42)39-26-12-14-27(15-13-26)40-36-38-23-25-21-32(35(45)44(34(25)41-36)20-19-43(2)50(4,47)48)31-17-16-30(22-33(31)37)49(3,46)29-10-6-5-7-11-29/h5-7,10-17,21-23,28,39H,3,8-9,18-20,24H2,1-2,4H3,(H,38,40,41)
InChIKeySIDYSZQEWPYUMH-UHFFFAOYSA-N
MW717.89 g/mol
LogP4.87
Rot. Bonds11

About N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide

N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide (PubChem CID 159545055) has the molecular formula C36H40FN7O4S2 and a molecular weight of 717.89 g/mol. Its IUPAC name is N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide
PubChem CID159545055
Molecular FormulaC36H40FN7O4S2
Molecular Weight717.89 g/mol
Exact Mass717.26
IUPAC NameN-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide
SMILESC=S(=O)(c1ccccc1)c1ccc(-c2cc3cnc(Nc4ccc(NC5CCCN(C)C5)cc4)nc3n(CCN(C)S(C)(=O)=O)c2=O)c(F)c1
InChIInChI=1S/C36H40FN7O4S2/c1-42-18-8-9-28(24-42)39-26-12-14-27(15-13-26)40-36-38-23-25-21-32(35(45)44(34(25)41-36)20-19-43(2)50(4,47)48)31-17-16-30(22-33(31)37)49(3,46)29-10-6-5-7-11-29/h5-7,10-17,21-23,28,39H,3,8-9,18-20,24H2,1-2,4H3,(H,38,40,41)
InChIKeySIDYSZQEWPYUMH-UHFFFAOYSA-N
XLogP4.87
TPSA129.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.89
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

6-[5-[2-(dimethylamino)ethyl-methylidene-oxo-λ6-sulfanyl]-3-methyl-2-pyridinyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]-8-(2-morpholin-4-ylethyl)pyrido[2,3-d]pyrimidin-7-one;6-(3,5-dimethyl-1-pyridin-4-ylsulfinylpyrazol-4-yl)-2-[4-[(1-methylpiperidin-4-yl)amino]anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;molecular hydrogen;hydrate
CID 159545054
8-[2-[[dihydroxy(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-3-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 123680937
8-[2-(dimethylamino)ethyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-6-(2-pyridin-2-ylpyrimidin-5-yl)pyrido[2,3-d]pyrimidin-7-one
CID 70934323
6-[2-(1-methylpiperidin-4-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one
CID 90212988
N-[2-[6-[3-chloro-5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide
CID 158840929
8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-6-[4-pyridin-4-yl-2-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 90210786
2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-6-[5-(1-methylpiperidin-2-yl)-2-pyridinyl]-8-(1-methylsulfinylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one
CID 90213071
6-[2-chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
CID 70934341
6-(2-chlorophenyl)-8-(2-fluoroethyl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 23551699
2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one
CID 90210756
6-(2,6-dichloro-4-cyclopentylphenyl)-8-ethyl-2-[4-(1-methylpyrrolidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 157180833
6-[5-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one
CID 160515458

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide (CID 159545055) is N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide is C=S(=O)(c1ccccc1)c1ccc(-c2cc3cnc(Nc4ccc(NC5CCCN(C)C5)cc4)nc3n(CCN(C)S(C)(=O)=O)c2=O)c(F)c1.
What is the InChIKey of N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide?
The InChIKey is SIDYSZQEWPYUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN7O4S2/c1-42-18-8-9-28(24-42)39-26-12-14-27(15-13-26)40-36-38-23-25-21-32(35(45)44(34(25)41-36)20-19-43(2)50(4,47)48)31-17-16-30(22-33(31)37)49(3,46)29-10-6-5-7-11-29/h5-7,10-17,21-23,28,39H,3,8-9,18-20,24H2,1-2,4H3,(H,38,40,41).
What are the key properties of N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide?
N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide has a molecular weight of 717.89 g/mol, XLogP of 4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 159545055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).