N-[3-[6-(2-chlorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide

C30H25ClN6O4 — CID 166626661

IUPACN-[3-[6-(2-chlorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3Cl)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIInChI=1S/C30H25ClN6O4/c1-3-26(38)33-20-7-6-8-21(17-20)37-28-25(35-27(29(37)39)23-9-4-5-10-24(23)31)18-32-30(36-28)34-19-11-13-22(14-12-19)41-16-15-40-2/h3-14,17-18H,1,15-16H2,2H3,(H,33,38)(H,32,34,36)
InChIKeyWXUOMYZUSKPSJL-UHFFFAOYSA-N
MW569.02 g/mol
LogP5.39
Rot. Bonds10

About N-[3-[6-(2-chlorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide

N-[3-[6-(2-chlorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide (PubChem CID 166626661) has the molecular formula C30H25ClN6O4 and a molecular weight of 569.02 g/mol. Its IUPAC name is N-[3-[6-(2-chlorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-(2-chlorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
PubChem CID166626661
Molecular FormulaC30H25ClN6O4
Molecular Weight569.02 g/mol
Exact Mass568.16
IUPAC NameN-[3-[6-(2-chlorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3Cl)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIInChI=1S/C30H25ClN6O4/c1-3-26(38)33-20-7-6-8-21(17-20)37-28-25(35-27(29(37)39)23-9-4-5-10-24(23)31)18-32-30(36-28)34-19-11-13-22(14-12-19)41-16-15-40-2/h3-14,17-18H,1,15-16H2,2H3,(H,33,38)(H,32,34,36)
InChIKeyWXUOMYZUSKPSJL-UHFFFAOYSA-N
XLogP5.39
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.02
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(2-chlorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-(2-chlorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide (CID 166626661) is N-[3-[6-(2-chlorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-(2-chlorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-(2-chlorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3Cl)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1.
What is the InChIKey of N-[3-[6-(2-chlorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide?
The InChIKey is WXUOMYZUSKPSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClN6O4/c1-3-26(38)33-20-7-6-8-21(17-20)37-28-25(35-27(29(37)39)23-9-4-5-10-24(23)31)18-32-30(36-28)34-19-11-13-22(14-12-19)41-16-15-40-2/h3-14,17-18H,1,15-16H2,2H3,(H,33,38)(H,32,34,36).
What are the key properties of N-[3-[6-(2-chlorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide?
N-[3-[6-(2-chlorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide has a molecular weight of 569.02 g/mol, XLogP of 5.39, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(2-chlorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 166626661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).