8-(4-Aminophenyl)-2-(4-methoxyanilino)pteridin-7-one

C19H16N6O2 — CID 72712977

IUPAC8-(4-aminophenyl)-2-(4-methoxyanilino)pteridin-7-one
SMILESCOC1=CC=C(C=C1)NC2=NC=C3C(=N2)N(C(=O)C=N3)C4=CC=C(C=C4)N
InChIInChI=1S/C19H16N6O2/c1-27-15-8-4-13(5-9-15)23-19-22-10-16-18(24-19)25(17(26)11-21-16)14-6-2-12(20)3-7-14/h2-11H,20H2,1H3,(H,22,23,24)
InChIKeyHJHJLSAFDLUSPN-UHFFFAOYSA-N
MW360.40 g/mol
LogP2.20
Rot. Bonds4

About 8-(4-Aminophenyl)-2-(4-methoxyanilino)pteridin-7-one

8-(4-Aminophenyl)-2-(4-methoxyanilino)pteridin-7-one (PubChem CID 72712977) has the molecular formula C19H16N6O2 and a molecular weight of 360.40 g/mol. Its IUPAC name is 8-(4-aminophenyl)-2-(4-methoxyanilino)pteridin-7-one.

Molecular Properties

Compound Name8-(4-Aminophenyl)-2-(4-methoxyanilino)pteridin-7-one
PubChem CID72712977
Molecular FormulaC19H16N6O2
Molecular Weight360.40 g/mol
Exact Mass360.13
IUPAC Name8-(4-aminophenyl)-2-(4-methoxyanilino)pteridin-7-one
SMILESCOC1=CC=C(C=C1)NC2=NC=C3C(=N2)N(C(=O)C=N3)C4=CC=C(C=C4)N
InChIInChI=1S/C19H16N6O2/c1-27-15-8-4-13(5-9-15)23-19-22-10-16-18(24-19)25(17(26)11-21-16)14-6-2-12(20)3-7-14/h2-11H,20H2,1H3,(H,22,23,24)
InChIKeyHJHJLSAFDLUSPN-UHFFFAOYSA-N
XLogP2.20
TPSA106.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity542

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Spebrutinib
CID 59174488
Tirabrutinib
CID 54755438
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 58
CID 5330244
N-(3-(2-((2-methoxy-4-(4-methylpiperazin-1-yl)phenyl)amino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8(7H)-yl)phenyl)acrylamide
CID 72201501
4-[2-(ethylamino)pyrido[3,2-d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
CID 156599543
2-[4-(4-Methoxyphenyl)-1-piperazinyl]pyrimidine
CID 198995
N~2~-(4-Methoxyphenyl)pyridine-2,3-diamine
CID 11447232
5-fluoro-N,N'-bis(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 802942
2,4-Disubstituted Pyrimidine 2g
CID 5329420
8-ethyl-2-(4-methoxyphenylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330211
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 30
CID 5330216
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 57
CID 5330243

Frequently Asked Questions

What is the IUPAC name of 8-(4-Aminophenyl)-2-(4-methoxyanilino)pteridin-7-one?
The IUPAC name of 8-(4-Aminophenyl)-2-(4-methoxyanilino)pteridin-7-one (CID 72712977) is 8-(4-aminophenyl)-2-(4-methoxyanilino)pteridin-7-one.
What is the SMILES notation for 8-(4-Aminophenyl)-2-(4-methoxyanilino)pteridin-7-one?
The canonical SMILES for 8-(4-Aminophenyl)-2-(4-methoxyanilino)pteridin-7-one is COC1=CC=C(C=C1)NC2=NC=C3C(=N2)N(C(=O)C=N3)C4=CC=C(C=C4)N.
What is the InChIKey of 8-(4-Aminophenyl)-2-(4-methoxyanilino)pteridin-7-one?
The InChIKey is HJHJLSAFDLUSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2/c1-27-15-8-4-13(5-9-15)23-19-22-10-16-18(24-19)25(17(26)11-21-16)14-6-2-12(20)3-7-14/h2-11H,20H2,1H3,(H,22,23,24).
What are the key properties of 8-(4-Aminophenyl)-2-(4-methoxyanilino)pteridin-7-one?
8-(4-Aminophenyl)-2-(4-methoxyanilino)pteridin-7-one has a molecular weight of 360.40 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-Aminophenyl)-2-(4-methoxyanilino)pteridin-7-one is sourced from PubChem (CID 72712977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).