N-[3-[2-(1,3-benzodioxol-5-ylamino)-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C29H21F3N6O4 — CID 11497878

IUPACN-[3-[2-(1,3-benzodioxol-5-ylamino)-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2cnc(Nc3ccc4c(c3)OCO4)nc2n(C)c1=O
InChIInChI=1S/C29H21F3N6O4/c1-15-6-7-18(34-26(39)16-4-3-5-17(10-16)29(30,31)32)11-20(15)24-27(40)38(2)25-21(36-24)13-33-28(37-25)35-19-8-9-22-23(12-19)42-14-41-22/h3-13H,14H2,1-2H3,(H,34,39)(H,33,35,37)
InChIKeyBNGZSZVPIBZOIT-UHFFFAOYSA-N
MW574.52 g/mol
LogP5.44
Rot. Bonds5

About N-[3-[2-(1,3-benzodioxol-5-ylamino)-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[2-(1,3-benzodioxol-5-ylamino)-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11497878) has the molecular formula C29H21F3N6O4 and a molecular weight of 574.52 g/mol. Its IUPAC name is N-[3-[2-(1,3-benzodioxol-5-ylamino)-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(1,3-benzodioxol-5-ylamino)-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID11497878
Molecular FormulaC29H21F3N6O4
Molecular Weight574.52 g/mol
Exact Mass574.16
IUPAC NameN-[3-[2-(1,3-benzodioxol-5-ylamino)-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2cnc(Nc3ccc4c(c3)OCO4)nc2n(C)c1=O
InChIInChI=1S/C29H21F3N6O4/c1-15-6-7-18(34-26(39)16-4-3-5-17(10-16)29(30,31)32)11-20(15)24-27(40)38(2)25-21(36-24)13-33-28(37-25)35-19-8-9-22-23(12-19)42-14-41-22/h3-13H,14H2,1-2H3,(H,34,39)(H,33,35,37)
InChIKeyBNGZSZVPIBZOIT-UHFFFAOYSA-N
XLogP5.44
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.52
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,3-benzodioxol-5-ylamino)-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-(1,3-benzodioxol-5-ylamino)-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 11497878) is N-[3-[2-(1,3-benzodioxol-5-ylamino)-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-(1,3-benzodioxol-5-ylamino)-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-(1,3-benzodioxol-5-ylamino)-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1nc2cnc(Nc3ccc4c(c3)OCO4)nc2n(C)c1=O.
What is the InChIKey of N-[3-[2-(1,3-benzodioxol-5-ylamino)-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BNGZSZVPIBZOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N6O4/c1-15-6-7-18(34-26(39)16-4-3-5-17(10-16)29(30,31)32)11-20(15)24-27(40)38(2)25-21(36-24)13-33-28(37-25)35-19-8-9-22-23(12-19)42-14-41-22/h3-13H,14H2,1-2H3,(H,34,39)(H,33,35,37).
What are the key properties of N-[3-[2-(1,3-benzodioxol-5-ylamino)-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-(1,3-benzodioxol-5-ylamino)-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 574.52 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,3-benzodioxol-5-ylamino)-8-methyl-7-oxopteridin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11497878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).