6-chloro-5-[2-[6-chloro-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2-[5-(methoxymethyl)-2-methylanilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

C41H45Cl2N9O5S — CID 170954296

IUPAC6-chloro-5-[2-[6-chloro-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2-[5-(methoxymethyl)-2-methylanilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCOCc1ccc(C)c(Nc2ncc3c(CC(C)n4c(=O)c(Cl)cc5cnc(NC6CCN(S(=O)(=O)c7ccc(C)cc7)CC6)nc54)c(Cl)c(=O)n(C(C)C)c3n2)c1
InChIInChI=1S/C41H45Cl2N9O5S/c1-23(2)51-37-32(21-45-41(49-37)47-34-18-27(22-57-6)10-9-25(34)4)31(35(43)39(51)54)17-26(5)52-36-28(19-33(42)38(52)53)20-44-40(48-36)46-29-13-15-50(16-14-29)58(55,56)30-11-7-24(3)8-12-30/h7-12,18-21,23,26,29H,13-17,22H2,1-6H3,(H,44,46,48)(H,45,47,49)
InChIKeyMWNFHMXKQJSTRM-UHFFFAOYSA-N
MW846.84 g/mol
LogP7.36
Rot. Bonds12

About 6-chloro-5-[2-[6-chloro-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2-[5-(methoxymethyl)-2-methylanilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

6-chloro-5-[2-[6-chloro-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2-[5-(methoxymethyl)-2-methylanilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 170954296) has the molecular formula C41H45Cl2N9O5S and a molecular weight of 846.84 g/mol. Its IUPAC name is 6-chloro-5-[2-[6-chloro-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2-[5-(methoxymethyl)-2-methylanilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-chloro-5-[2-[6-chloro-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2-[5-(methoxymethyl)-2-methylanilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
PubChem CID170954296
Molecular FormulaC41H45Cl2N9O5S
Molecular Weight846.84 g/mol
Exact Mass845.26
IUPAC Name6-chloro-5-[2-[6-chloro-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2-[5-(methoxymethyl)-2-methylanilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCOCc1ccc(C)c(Nc2ncc3c(CC(C)n4c(=O)c(Cl)cc5cnc(NC6CCN(S(=O)(=O)c7ccc(C)cc7)CC6)nc54)c(Cl)c(=O)n(C(C)C)c3n2)c1
InChIInChI=1S/C41H45Cl2N9O5S/c1-23(2)51-37-32(21-45-41(49-37)47-34-18-27(22-57-6)10-9-25(34)4)31(35(43)39(51)54)17-26(5)52-36-28(19-33(42)38(52)53)20-44-40(48-36)46-29-13-15-50(16-14-29)58(55,56)30-11-7-24(3)8-12-30/h7-12,18-21,23,26,29H,13-17,22H2,1-6H3,(H,44,46,48)(H,45,47,49)
InChIKeyMWNFHMXKQJSTRM-UHFFFAOYSA-N
XLogP7.36
TPSA166.23 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.84
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 6-chloro-5-[2-[6-chloro-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2-[5-(methoxymethyl)-2-methylanilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

6-chloro-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 171599036
6-chloro-2-(cyclohexylamino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 170954287
6-chloro-2-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylanilino]-8-(1,1,1-trifluoropropan-2-yl)pyrido[2,3-d]pyrimidin-7-one
CID 170951984
6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 164925501
6-chloro-2-[4-[3-(methoxymethyl)-1-methylpyrazol-5-yl]-2-methylanilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 170954212
6-chloro-2-[[4-(1-methylpyrazol-4-yl)sulfonylcyclohexyl]amino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 170954419
6-chloro-2-[2-methyl-4-(methylsulfanylmethyl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 170954194
6-chloro-2-(4-ethylsulfinyl-2-methylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 170954436
6-chloro-8-cyclopentyl-2-[2-methyl-4-(2-methylpropylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171598517
2-[[4-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]sulfonylcyclohexyl]amino]-6-chloro-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 170954405
2-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]amino]-6-(difluoromethoxy)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
CID 167214409
4-[[6-chloro-8-(3-hydroxy-3-methylbutan-2-yl)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-iodo-3-methylbenzenesulfonamide
CID 170954005

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[2-[6-chloro-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2-[5-(methoxymethyl)-2-methylanilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-chloro-5-[2-[6-chloro-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2-[5-(methoxymethyl)-2-methylanilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (CID 170954296) is 6-chloro-5-[2-[6-chloro-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2-[5-(methoxymethyl)-2-methylanilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-chloro-5-[2-[6-chloro-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2-[5-(methoxymethyl)-2-methylanilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-chloro-5-[2-[6-chloro-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2-[5-(methoxymethyl)-2-methylanilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is COCc1ccc(C)c(Nc2ncc3c(CC(C)n4c(=O)c(Cl)cc5cnc(NC6CCN(S(=O)(=O)c7ccc(C)cc7)CC6)nc54)c(Cl)c(=O)n(C(C)C)c3n2)c1.
What is the InChIKey of 6-chloro-5-[2-[6-chloro-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2-[5-(methoxymethyl)-2-methylanilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is MWNFHMXKQJSTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45Cl2N9O5S/c1-23(2)51-37-32(21-45-41(49-37)47-34-18-27(22-57-6)10-9-25(34)4)31(35(43)39(51)54)17-26(5)52-36-28(19-33(42)38(52)53)20-44-40(48-36)46-29-13-15-50(16-14-29)58(55,56)30-11-7-24(3)8-12-30/h7-12,18-21,23,26,29H,13-17,22H2,1-6H3,(H,44,46,48)(H,45,47,49).
What are the key properties of 6-chloro-5-[2-[6-chloro-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2-[5-(methoxymethyl)-2-methylanilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
6-chloro-5-[2-[6-chloro-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2-[5-(methoxymethyl)-2-methylanilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 846.84 g/mol, XLogP of 7.36, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[2-[6-chloro-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]propyl]-2-[5-(methoxymethyl)-2-methylanilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 170954296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).