4-[[4-[2-chloro-3-[4-[(3-methoxycyclobutyl)amino]-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-1-yl]phenyl]oxetan-2-yl]methylamino]-1-(2-chlorophenyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one

C37H28Cl2F6N8O4 — CID 154933663

IUPAC4-[[4-[2-chloro-3-[4-[(3-methoxycyclobutyl)amino]-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-1-yl]phenyl]oxetan-2-yl]methylamino]-1-(2-chlorophenyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
SMILESCOC1CC(Nc2nc(=O)n(-c3cccc(C4CC(CNc5nc(=O)n(-c6ccccc6Cl)c6nc(C(F)(F)F)ccc56)O4)c3Cl)c3nc(C(F)(F)F)ccc23)C1
InChIInChI=1S/C37H28Cl2F6N8O4/c1-56-18-13-17(14-18)47-31-22-10-12-28(37(43,44)45)49-33(22)53(35(55)51-31)25-8-4-5-20(29(25)39)26-15-19(57-26)16-46-30-21-9-11-27(36(40,41)42)48-32(21)52(34(54)50-30)24-7-3-2-6-23(24)38/h2-12,17-19,26H,13-16H2,1H3,(H,46,50,54)(H,47,51,55)
InChIKeyWFIDWKAQGVFYTC-UHFFFAOYSA-N
MW833.58 g/mol
LogP7.75
Rot. Bonds9

About 4-[[4-[2-chloro-3-[4-[(3-methoxycyclobutyl)amino]-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-1-yl]phenyl]oxetan-2-yl]methylamino]-1-(2-chlorophenyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one

4-[[4-[2-chloro-3-[4-[(3-methoxycyclobutyl)amino]-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-1-yl]phenyl]oxetan-2-yl]methylamino]-1-(2-chlorophenyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 154933663) has the molecular formula C37H28Cl2F6N8O4 and a molecular weight of 833.58 g/mol. Its IUPAC name is 4-[[4-[2-chloro-3-[4-[(3-methoxycyclobutyl)amino]-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-1-yl]phenyl]oxetan-2-yl]methylamino]-1-(2-chlorophenyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[[4-[2-chloro-3-[4-[(3-methoxycyclobutyl)amino]-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-1-yl]phenyl]oxetan-2-yl]methylamino]-1-(2-chlorophenyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID154933663
Molecular FormulaC37H28Cl2F6N8O4
Molecular Weight833.58 g/mol
Exact Mass832.15
IUPAC Name4-[[4-[2-chloro-3-[4-[(3-methoxycyclobutyl)amino]-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-1-yl]phenyl]oxetan-2-yl]methylamino]-1-(2-chlorophenyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
SMILESCOC1CC(Nc2nc(=O)n(-c3cccc(C4CC(CNc5nc(=O)n(-c6ccccc6Cl)c6nc(C(F)(F)F)ccc56)O4)c3Cl)c3nc(C(F)(F)F)ccc23)C1
InChIInChI=1S/C37H28Cl2F6N8O4/c1-56-18-13-17(14-18)47-31-22-10-12-28(37(43,44)45)49-33(22)53(35(55)51-31)25-8-4-5-20(29(25)39)26-15-19(57-26)16-46-30-21-9-11-27(36(40,41)42)48-32(21)52(34(54)50-30)24-7-3-2-6-23(24)38/h2-12,17-19,26H,13-16H2,1H3,(H,46,50,54)(H,47,51,55)
InChIKeyWFIDWKAQGVFYTC-UHFFFAOYSA-N
XLogP7.75
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.58
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[[4-[2-chloro-3-[4-[(3-methoxycyclobutyl)amino]-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-1-yl]phenyl]oxetan-2-yl]methylamino]-1-(2-chlorophenyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one with MolForge

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Related Compounds

1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
CID 148514727
1-[2-chloro-3-[(2R,3R)-2-[[1-(2-chlorophenyl)-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-4-yl]amino]-3-hydroxycyclobutyl]phenyl]-4-[[(1R,2R)-2-hydroxycyclobutyl]amino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
CID 154933517
1-(2-chlorophenyl)-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
CID 156541994
1-(2-methylphenyl)-4-(trideuteriomethylamino)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one
CID 156514235
1-(2-chlorophenyl)-4-(2-methoxyethylamino)-7-methylpyrido[2,3-d]pyrimidin-2-one
CID 158585099
6-chloro-1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(trifluoromethyl)quinazolin-2-one
CID 150054326
1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(trifluoromethoxy)quinazolin-2-one
CID 148724212
5-(2-chlorophenyl)-7-(trifluoromethyl)-[1,3]oxazolo[5,4-c][1,8]naphthyridin-4-one
CID 164562834
2-[[7-chloro-1-(2-chlorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylethanesulfonamide
CID 162533595
1-(2-chlorophenyl)-4-(cyclopropylmethylamino)-7-(1-fluoroethyl)quinazolin-2-one;hydrofluoride
CID 160669496
1-(2-chlorophenyl)-7-methyl-4-(2,2,2-trifluoroethoxy)pyrido[2,3-d]pyrimidin-2-one
CID 157172748
5-(2-chlorophenyl)-7-(trifluoromethyl)-3H-imidazo[4,5-c][1,8]naphthyridin-4-one
CID 167150763

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-chloro-3-[4-[(3-methoxycyclobutyl)amino]-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-1-yl]phenyl]oxetan-2-yl]methylamino]-1-(2-chlorophenyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 4-[[4-[2-chloro-3-[4-[(3-methoxycyclobutyl)amino]-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-1-yl]phenyl]oxetan-2-yl]methylamino]-1-(2-chlorophenyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one (CID 154933663) is 4-[[4-[2-chloro-3-[4-[(3-methoxycyclobutyl)amino]-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-1-yl]phenyl]oxetan-2-yl]methylamino]-1-(2-chlorophenyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 4-[[4-[2-chloro-3-[4-[(3-methoxycyclobutyl)amino]-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-1-yl]phenyl]oxetan-2-yl]methylamino]-1-(2-chlorophenyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 4-[[4-[2-chloro-3-[4-[(3-methoxycyclobutyl)amino]-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-1-yl]phenyl]oxetan-2-yl]methylamino]-1-(2-chlorophenyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one is COC1CC(Nc2nc(=O)n(-c3cccc(C4CC(CNc5nc(=O)n(-c6ccccc6Cl)c6nc(C(F)(F)F)ccc56)O4)c3Cl)c3nc(C(F)(F)F)ccc23)C1.
What is the InChIKey of 4-[[4-[2-chloro-3-[4-[(3-methoxycyclobutyl)amino]-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-1-yl]phenyl]oxetan-2-yl]methylamino]-1-(2-chlorophenyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is WFIDWKAQGVFYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28Cl2F6N8O4/c1-56-18-13-17(14-18)47-31-22-10-12-28(37(43,44)45)49-33(22)53(35(55)51-31)25-8-4-5-20(29(25)39)26-15-19(57-26)16-46-30-21-9-11-27(36(40,41)42)48-32(21)52(34(54)50-30)24-7-3-2-6-23(24)38/h2-12,17-19,26H,13-16H2,1H3,(H,46,50,54)(H,47,51,55).
What are the key properties of 4-[[4-[2-chloro-3-[4-[(3-methoxycyclobutyl)amino]-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-1-yl]phenyl]oxetan-2-yl]methylamino]-1-(2-chlorophenyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one?
4-[[4-[2-chloro-3-[4-[(3-methoxycyclobutyl)amino]-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-1-yl]phenyl]oxetan-2-yl]methylamino]-1-(2-chlorophenyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 833.58 g/mol, XLogP of 7.75, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-chloro-3-[4-[(3-methoxycyclobutyl)amino]-2-oxo-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-1-yl]phenyl]oxetan-2-yl]methylamino]-1-(2-chlorophenyl)-7-(trifluoromethyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 154933663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).