N-[3-[[8-(4-methoxyphenyl)-7-oxopteridin-2-yl]amino]phenyl]prop-2-enamide

C22H18N6O3 — CID 72712980

IUPACN-[3-[[8-(4-methoxyphenyl)-7-oxopteridin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2ncc3ncc(=O)n(-c4ccc(OC)cc4)c3n2)c1
InChIInChI=1S/C22H18N6O3/c1-3-19(29)25-14-5-4-6-15(11-14)26-22-24-12-18-21(27-22)28(20(30)13-23-18)16-7-9-17(31-2)10-8-16/h3-13H,1H2,2H3,(H,25,29)(H,24,26,27)
InChIKeyZZYRBJVUKKZJCS-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.05
Rot. Bonds6

About N-[3-[[8-(4-methoxyphenyl)-7-oxopteridin-2-yl]amino]phenyl]prop-2-enamide

N-[3-[[8-(4-methoxyphenyl)-7-oxopteridin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 72712980) has the molecular formula C22H18N6O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is N-[3-[[8-(4-methoxyphenyl)-7-oxopteridin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[8-(4-methoxyphenyl)-7-oxopteridin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID72712980
Molecular FormulaC22H18N6O3
Molecular Weight414.43 g/mol
Exact Mass414.14
IUPAC NameN-[3-[[8-(4-methoxyphenyl)-7-oxopteridin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2ncc3ncc(=O)n(-c4ccc(OC)cc4)c3n2)c1
InChIInChI=1S/C22H18N6O3/c1-3-19(29)25-14-5-4-6-15(11-14)26-22-24-12-18-21(27-22)28(20(30)13-23-18)16-7-9-17(31-2)10-8-16/h3-13H,1H2,2H3,(H,25,29)(H,24,26,27)
InChIKeyZZYRBJVUKKZJCS-UHFFFAOYSA-N
XLogP3.05
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.05
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-[[8-(4-methoxyphenyl)-7-oxopteridin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[8-(4-methoxyphenyl)-7-oxopteridin-2-yl]amino]phenyl]prop-2-enamide (CID 72712980) is N-[3-[[8-(4-methoxyphenyl)-7-oxopteridin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[8-(4-methoxyphenyl)-7-oxopteridin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[8-(4-methoxyphenyl)-7-oxopteridin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2ncc3ncc(=O)n(-c4ccc(OC)cc4)c3n2)c1.
What is the InChIKey of N-[3-[[8-(4-methoxyphenyl)-7-oxopteridin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is ZZYRBJVUKKZJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3/c1-3-19(29)25-14-5-4-6-15(11-14)26-22-24-12-18-21(27-22)28(20(30)13-23-18)16-7-9-17(31-2)10-8-16/h3-13H,1H2,2H3,(H,25,29)(H,24,26,27).
What are the key properties of N-[3-[[8-(4-methoxyphenyl)-7-oxopteridin-2-yl]amino]phenyl]prop-2-enamide?
N-[3-[[8-(4-methoxyphenyl)-7-oxopteridin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 414.43 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[8-(4-methoxyphenyl)-7-oxopteridin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 72712980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).