2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-6-oxopyrimidine-5-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]acetic acid

C30H29FN4O5 — CID 155288203

IUPAC2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-6-oxopyrimidine-5-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]acetic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cncn(C)c4=O)c3C)c2C)cc(F)c1CNCC(=O)O
InChIInChI=1S/C30H29FN4O5/c1-17-20(19-11-25(31)23(27(12-19)40-4)13-32-15-28(36)37)7-5-8-21(17)22-9-6-10-26(18(22)2)34-29(38)24-14-33-16-35(3)30(24)39/h5-12,14,16,32H,13,15H2,1-4H3,(H,34,38)(H,36,37)
InChIKeyKXKLVLDHEYMDJE-UHFFFAOYSA-N
MW544.58 g/mol
LogP4.31
Rot. Bonds9

About 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-6-oxopyrimidine-5-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]acetic acid

2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-6-oxopyrimidine-5-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]acetic acid (PubChem CID 155288203) has the molecular formula C30H29FN4O5 and a molecular weight of 544.58 g/mol. Its IUPAC name is 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-6-oxopyrimidine-5-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-6-oxopyrimidine-5-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]acetic acid
PubChem CID155288203
Molecular FormulaC30H29FN4O5
Molecular Weight544.58 g/mol
Exact Mass544.21
IUPAC Name2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-6-oxopyrimidine-5-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]acetic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cncn(C)c4=O)c3C)c2C)cc(F)c1CNCC(=O)O
InChIInChI=1S/C30H29FN4O5/c1-17-20(19-11-25(31)23(27(12-19)40-4)13-32-15-28(36)37)7-5-8-21(17)22-9-6-10-26(18(22)2)34-29(38)24-14-33-16-35(3)30(24)39/h5-12,14,16,32H,13,15H2,1-4H3,(H,34,38)(H,36,37)
InChIKeyKXKLVLDHEYMDJE-UHFFFAOYSA-N
XLogP4.31
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.58
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-6-oxopyrimidine-5-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-6-oxopyrimidine-5-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]acetic acid (CID 155288203) is 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-6-oxopyrimidine-5-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-6-oxopyrimidine-5-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-6-oxopyrimidine-5-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]acetic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4cncn(C)c4=O)c3C)c2C)cc(F)c1CNCC(=O)O.
What is the InChIKey of 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-6-oxopyrimidine-5-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]acetic acid?
The InChIKey is KXKLVLDHEYMDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN4O5/c1-17-20(19-11-25(31)23(27(12-19)40-4)13-32-15-28(36)37)7-5-8-21(17)22-9-6-10-26(18(22)2)34-29(38)24-14-33-16-35(3)30(24)39/h5-12,14,16,32H,13,15H2,1-4H3,(H,34,38)(H,36,37).
What are the key properties of 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-6-oxopyrimidine-5-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]acetic acid?
2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-6-oxopyrimidine-5-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]acetic acid has a molecular weight of 544.58 g/mol, XLogP of 4.31, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-6-oxopyrimidine-5-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]acetic acid is sourced from PubChem (CID 155288203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).