N-[3-[1-ethyl-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide

C28H24F3N7O3 — CID 59711925

IUPACN-[3-[1-ethyl-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1C(=O)N(c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(OC)c2)Cc2cnc(Nc3cccnc3)nc21
InChIInChI=1S/C28H24F3N7O3/c1-3-37-24-18(14-33-26(36-24)35-20-8-5-9-32-15-20)16-38(27(37)40)22-11-21(12-23(13-22)41-2)34-25(39)17-6-4-7-19(10-17)28(29,30)31/h4-15H,3,16H2,1-2H3,(H,34,39)(H,33,35,36)
InChIKeyJUPHBQUIYHULAB-UHFFFAOYSA-N
MW563.54 g/mol
LogP5.86
Rot. Bonds7

About N-[3-[1-ethyl-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide

N-[3-[1-ethyl-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59711925) has the molecular formula C28H24F3N7O3 and a molecular weight of 563.54 g/mol. Its IUPAC name is N-[3-[1-ethyl-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[1-ethyl-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID59711925
Molecular FormulaC28H24F3N7O3
Molecular Weight563.54 g/mol
Exact Mass563.19
IUPAC NameN-[3-[1-ethyl-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1C(=O)N(c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(OC)c2)Cc2cnc(Nc3cccnc3)nc21
InChIInChI=1S/C28H24F3N7O3/c1-3-37-24-18(14-33-26(36-24)35-20-8-5-9-32-15-20)16-38(27(37)40)22-11-21(12-23(13-22)41-2)34-25(39)17-6-4-7-19(10-17)28(29,30)31/h4-15H,3,16H2,1-2H3,(H,34,39)(H,33,35,36)
InChIKeyJUPHBQUIYHULAB-UHFFFAOYSA-N
XLogP5.86
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.54
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-ethyl-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[1-ethyl-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (CID 59711925) is N-[3-[1-ethyl-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[1-ethyl-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[1-ethyl-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is CCN1C(=O)N(c2cc(NC(=O)c3cccc(C(F)(F)F)c3)cc(OC)c2)Cc2cnc(Nc3cccnc3)nc21.
What is the InChIKey of N-[3-[1-ethyl-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JUPHBQUIYHULAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O3/c1-3-37-24-18(14-33-26(36-24)35-20-8-5-9-32-15-20)16-38(27(37)40)22-11-21(12-23(13-22)41-2)34-25(39)17-6-4-7-19(10-17)28(29,30)31/h4-15H,3,16H2,1-2H3,(H,34,39)(H,33,35,36).
What are the key properties of N-[3-[1-ethyl-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[1-ethyl-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 563.54 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-ethyl-2-oxo-7-(pyridin-3-ylamino)-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59711925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).