N-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-2-(dimethylamino)acetamide

C33H32FN5O5 — CID 24971366

IUPACN-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-2-(dimethylamino)acetamide
SMILESCOc1cc2nccc(Oc3ccc(-c4cnc(C(NC(=O)CN(C)C)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C33H32FN5O5/c1-38(2)19-30(40)37-31(20-9-7-6-8-10-20)32-36-18-23(33(41)39(32)3)21-11-12-27(24(34)15-21)44-26-13-14-35-25-17-29(43-5)28(42-4)16-22(25)26/h6-18,31H,19H2,1-5H3,(H,37,40)
InChIKeyHYTIIUMBEDDHGX-UHFFFAOYSA-N
MW597.65 g/mol
LogP4.71
Rot. Bonds10

About N-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-2-(dimethylamino)acetamide

N-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-2-(dimethylamino)acetamide (PubChem CID 24971366) has the molecular formula C33H32FN5O5 and a molecular weight of 597.65 g/mol. Its IUPAC name is N-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-2-(dimethylamino)acetamide
PubChem CID24971366
Molecular FormulaC33H32FN5O5
Molecular Weight597.65 g/mol
Exact Mass597.24
IUPAC NameN-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-2-(dimethylamino)acetamide
SMILESCOc1cc2nccc(Oc3ccc(-c4cnc(C(NC(=O)CN(C)C)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIInChI=1S/C33H32FN5O5/c1-38(2)19-30(40)37-31(20-9-7-6-8-10-20)32-36-18-23(33(41)39(32)3)21-11-12-27(24(34)15-21)44-26-13-14-35-25-17-29(43-5)28(42-4)16-22(25)26/h6-18,31H,19H2,1-5H3,(H,37,40)
InChIKeyHYTIIUMBEDDHGX-UHFFFAOYSA-N
XLogP4.71
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.65
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-2-(dimethylamino)acetamide (CID 24971366) is N-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-2-(dimethylamino)acetamide is COc1cc2nccc(Oc3ccc(-c4cnc(C(NC(=O)CN(C)C)c5ccccc5)n(C)c4=O)cc3F)c2cc1OC.
What is the InChIKey of N-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-2-(dimethylamino)acetamide?
The InChIKey is HYTIIUMBEDDHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O5/c1-38(2)19-30(40)37-31(20-9-7-6-8-10-20)32-36-18-23(33(41)39(32)3)21-11-12-27(24(34)15-21)44-26-13-14-35-25-17-29(43-5)28(42-4)16-22(25)26/h6-18,31H,19H2,1-5H3,(H,37,40).
What are the key properties of N-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-2-(dimethylamino)acetamide?
N-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-2-(dimethylamino)acetamide has a molecular weight of 597.65 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-1-methyl-6-oxopyrimidin-2-yl]-phenylmethyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 24971366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).