N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide

C22H18N6O3 — CID 72713172

IUPACN-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(OC)cc4)nc32)cc1
InChIInChI=1S/C22H18N6O3/c1-3-19(29)25-14-4-8-16(9-5-14)28-20(30)13-23-18-12-24-22(27-21(18)28)26-15-6-10-17(31-2)11-7-15/h3-13H,1H2,2H3,(H,25,29)(H,24,26,27)
InChIKeyBPENWXBDNSHEHD-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.05
Rot. Bonds6

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

N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide (PubChem CID 72713172) has the molecular formula C22H18N6O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide
PubChem CID72713172
Molecular FormulaC22H18N6O3
Molecular Weight414.43 g/mol
Exact Mass414.14
IUPAC NameN-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(OC)cc4)nc32)cc1
InChIInChI=1S/C22H18N6O3/c1-3-19(29)25-14-4-8-16(9-5-14)28-20(30)13-23-18-12-24-22(27-21(18)28)26-15-6-10-17(31-2)11-7-15/h3-13H,1H2,2H3,(H,25,29)(H,24,26,27)
InChIKeyBPENWXBDNSHEHD-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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Related Compounds

N-[4-[2-(4-chloroanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 72713175
8-(4-aminophenyl)-2-(4-methoxyanilino)pteridin-7-one
CID 72712977
N-[3-[2-[(4-acetamidocyclohexa-1,3-dien-1-yl)amino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 163969656
N-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 166625820
2-N,9-bis(4-methoxyphenyl)-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine
CID 168843620
N-[4-(4-methoxyphenoxy)phenyl]prop-2-enamide
CID 135290524
N-(4-methoxyphenyl)-4-(prop-2-enoylamino)benzamide
CID 166403507
N-[4-(4-ethoxyanilino)phenyl]prop-2-enamide
CID 19795365
N-[3-[2-(4-methoxyanilino)-7-oxo-8H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 166628372
N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491746
N-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 59491776
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[8-(4-fluoroanilino)-9-phenylpurin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 155680259

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide (CID 72713172) is N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(OC)cc4)nc32)cc1.
What is the InChIKey of N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide?
The InChIKey is BPENWXBDNSHEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O3/c1-3-19(29)25-14-4-8-16(9-5-14)28-20(30)13-23-18-12-24-22(27-21(18)28)26-15-6-10-17(31-2)11-7-15/h3-13H,1H2,2H3,(H,25,29)(H,24,26,27).
What are the key properties of N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide?
N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]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-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 72713172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).