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

C22H20N6O3 — CID 72713173

IUPACN-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(OC)cc4)nc32)cc1
InChIInChI=1S/C22H20N6O3/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/h4-13H,3H2,1-2H3,(H,25,29)(H,24,26,27)
InChIKeyPUAZSJAPNIJEFA-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.28
Rot. Bonds6

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

N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]propanamide (PubChem CID 72713173) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]propanamide
PubChem CID72713173
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC NameN-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(OC)cc4)nc32)cc1
InChIInChI=1S/C22H20N6O3/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/h4-13H,3H2,1-2H3,(H,25,29)(H,24,26,27)
InChIKeyPUAZSJAPNIJEFA-UHFFFAOYSA-N
XLogP3.28
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]propanamide?
The IUPAC name of N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]propanamide (CID 72713173) is N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]propanamide.
What is the SMILES notation for N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]propanamide?
The canonical SMILES for N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]propanamide is CCC(=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]propanamide?
The InChIKey is PUAZSJAPNIJEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/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/h4-13H,3H2,1-2H3,(H,25,29)(H,24,26,27).
What are the key properties of N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]propanamide?
N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]propanamide has a molecular weight of 416.44 g/mol, XLogP of 3.28, 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]propanamide is sourced from PubChem (CID 72713173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).