N-[3-[2-(4-methoxyanilino)-7-oxo-6-phenylpteridin-8-yl]phenyl]prop-2-enamide

C28H22N6O3 — CID 166625821

IUPACN-[3-[2-(4-methoxyanilino)-7-oxo-6-phenylpteridin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3)nc3cnc(Nc4ccc(OC)cc4)nc32)c1
InChIInChI=1S/C28H22N6O3/c1-3-24(35)30-20-10-7-11-21(16-20)34-26-23(32-25(27(34)36)18-8-5-4-6-9-18)17-29-28(33-26)31-19-12-14-22(37-2)15-13-19/h3-17H,1H2,2H3,(H,30,35)(H,29,31,33)
InChIKeyMUHMCFYZMSUSBK-UHFFFAOYSA-N
MW490.52 g/mol
LogP4.72
Rot. Bonds7

About N-[3-[2-(4-methoxyanilino)-7-oxo-6-phenylpteridin-8-yl]phenyl]prop-2-enamide

N-[3-[2-(4-methoxyanilino)-7-oxo-6-phenylpteridin-8-yl]phenyl]prop-2-enamide (PubChem CID 166625821) has the molecular formula C28H22N6O3 and a molecular weight of 490.52 g/mol. Its IUPAC name is N-[3-[2-(4-methoxyanilino)-7-oxo-6-phenylpteridin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-(4-methoxyanilino)-7-oxo-6-phenylpteridin-8-yl]phenyl]prop-2-enamide
PubChem CID166625821
Molecular FormulaC28H22N6O3
Molecular Weight490.52 g/mol
Exact Mass490.18
IUPAC NameN-[3-[2-(4-methoxyanilino)-7-oxo-6-phenylpteridin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3)nc3cnc(Nc4ccc(OC)cc4)nc32)c1
InChIInChI=1S/C28H22N6O3/c1-3-24(35)30-20-10-7-11-21(16-20)34-26-23(32-25(27(34)36)18-8-5-4-6-9-18)17-29-28(33-26)31-19-12-14-22(37-2)15-13-19/h3-17H,1H2,2H3,(H,30,35)(H,29,31,33)
InChIKeyMUHMCFYZMSUSBK-UHFFFAOYSA-N
XLogP4.72
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-methoxyanilino)-7-oxo-6-phenylpteridin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-(4-methoxyanilino)-7-oxo-6-phenylpteridin-8-yl]phenyl]prop-2-enamide (CID 166625821) is N-[3-[2-(4-methoxyanilino)-7-oxo-6-phenylpteridin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-(4-methoxyanilino)-7-oxo-6-phenylpteridin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-(4-methoxyanilino)-7-oxo-6-phenylpteridin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3)nc3cnc(Nc4ccc(OC)cc4)nc32)c1.
What is the InChIKey of N-[3-[2-(4-methoxyanilino)-7-oxo-6-phenylpteridin-8-yl]phenyl]prop-2-enamide?
The InChIKey is MUHMCFYZMSUSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O3/c1-3-24(35)30-20-10-7-11-21(16-20)34-26-23(32-25(27(34)36)18-8-5-4-6-9-18)17-29-28(33-26)31-19-12-14-22(37-2)15-13-19/h3-17H,1H2,2H3,(H,30,35)(H,29,31,33).
What are the key properties of N-[3-[2-(4-methoxyanilino)-7-oxo-6-phenylpteridin-8-yl]phenyl]prop-2-enamide?
N-[3-[2-(4-methoxyanilino)-7-oxo-6-phenylpteridin-8-yl]phenyl]prop-2-enamide has a molecular weight of 490.52 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-methoxyanilino)-7-oxo-6-phenylpteridin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 166625821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).