N-[[3-fluoro-4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

C27H23F2N5O4 — CID 11569893

IUPACN-[[3-fluoro-4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESCOc1ccc(CNc2cc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ncn2)cc1
InChIInChI=1S/C27H23F2N5O4/c1-37-21-9-4-18(5-10-21)15-30-24-14-26(32-16-31-24)38-23-11-8-20(13-22(23)29)33-27(36)34-25(35)12-17-2-6-19(28)7-3-17/h2-11,13-14,16H,12,15H2,1H3,(H,30,31,32)(H2,33,34,35,36)
InChIKeyZVGABPGZVPKZES-UHFFFAOYSA-N
MW519.51 g/mol
LogP5.06
Rot. Bonds9

About N-[[3-fluoro-4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide

N-[[3-fluoro-4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (PubChem CID 11569893) has the molecular formula C27H23F2N5O4 and a molecular weight of 519.51 g/mol. Its IUPAC name is N-[[3-fluoro-4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
PubChem CID11569893
Molecular FormulaC27H23F2N5O4
Molecular Weight519.51 g/mol
Exact Mass519.17
IUPAC NameN-[[3-fluoro-4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
SMILESCOc1ccc(CNc2cc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ncn2)cc1
InChIInChI=1S/C27H23F2N5O4/c1-37-21-9-4-18(5-10-21)15-30-24-14-26(32-16-31-24)38-23-11-8-20(13-22(23)29)33-27(36)34-25(35)12-17-2-6-19(28)7-3-17/h2-11,13-14,16H,12,15H2,1H3,(H,30,31,32)(H2,33,34,35,36)
InChIKeyZVGABPGZVPKZES-UHFFFAOYSA-N
XLogP5.06
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.51
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Ast-487
CID 11409972
2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
CID 11560856
N-((4-((2-aminopyridin-4-yl)oxy)-3-fluorophenyl)carbamoyl)-2-(4-fluorophenyl)acetamide
CID 17748441
Pyrido[2,3-d]pyrimidin-7-one deriv. 28
CID 5328641
2-(4-(2-diethylaminoethoxy)phenylamino)-8-ethyl-6-phenyl-8H-pyrido(2,3-d)pyrimidin-7-one
CID 5328650
N-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 166625820
1-N'-[4-(2-anilinopyrimidin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90644957
N-[4-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-2,4-dioxo-1-propan-2-ylpyrimidine-5-carboxamide
CID 164609180
2-[3-[[6-[4-[[3-(Trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 164626783
N-(6-{4-[3-(3-Trifluoromethyl-phenyl)-ureido]-phenoxy}-pyrimidin-4-yl)-acetamide
CID 11201276
1-{4-[6-(2-Hydroxy-ethylamino)-pyrimidin-4-yloxy]-phenyl}-3-(3-trifluoromethyl-phenyl)-urea
CID 24998584
1-(4-(2-Amino-3-(2-(pyridin-2-yl)ethynyl)pyridin-4-yloxy)-3-fluorophenyl)-3-(2-(4-fluorophenyl)acetyl)urea
CID 25195745

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[[3-fluoro-4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide (CID 11569893) is N-[[3-fluoro-4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[[3-fluoro-4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[[3-fluoro-4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is COc1ccc(CNc2cc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ncn2)cc1.
What is the InChIKey of N-[[3-fluoro-4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is ZVGABPGZVPKZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O4/c1-37-21-9-4-18(5-10-21)15-30-24-14-26(32-16-31-24)38-23-11-8-20(13-22(23)29)33-27(36)34-25(35)12-17-2-6-19(28)7-3-17/h2-11,13-14,16H,12,15H2,1H3,(H,30,31,32)(H2,33,34,35,36).
What are the key properties of N-[[3-fluoro-4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide?
N-[[3-fluoro-4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 519.51 g/mol, XLogP of 5.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 11569893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).