N-[3-[7-[(2,6-dimethyl-3-pyridinyl)amino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide

C30H28F3N7O3 — CID 59711812

IUPACN-[3-[7-[(2,6-dimethyl-3-pyridinyl)amino]-1-ethyl-2-oxo-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(Nc3ccc(C)nc3C)nc21
InChIInChI=1S/C30H28F3N7O3/c1-5-39-26-20(15-34-28(38-26)37-25-10-9-17(2)35-18(25)3)16-40(29(39)42)23-12-22(13-24(14-23)43-4)36-27(41)19-7-6-8-21(11-19)30(31,32)33/h6-15H,5,16H2,1-4H3,(H,36,41)(H,34,37,38)
InChIKeyLSKOCUWUSUAHGO-UHFFFAOYSA-N
MW591.59 g/mol
LogP6.48
Rot. Bonds7

About N-[3-[7-[(2,6-dimethyl-3-pyridinyl)amino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide

N-[3-[7-[(2,6-dimethyl-3-pyridinyl)amino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59711812) has the molecular formula C30H28F3N7O3 and a molecular weight of 591.59 g/mol. Its IUPAC name is N-[3-[7-[(2,6-dimethyl-3-pyridinyl)amino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[7-[(2,6-dimethyl-3-pyridinyl)amino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID59711812
Molecular FormulaC30H28F3N7O3
Molecular Weight591.59 g/mol
Exact Mass591.22
IUPAC NameN-[3-[7-[(2,6-dimethyl-3-pyridinyl)amino]-1-ethyl-2-oxo-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(Nc3ccc(C)nc3C)nc21
InChIInChI=1S/C30H28F3N7O3/c1-5-39-26-20(15-34-28(38-26)37-25-10-9-17(2)35-18(25)3)16-40(29(39)42)23-12-22(13-24(14-23)43-4)36-27(41)19-7-6-8-21(11-19)30(31,32)33/h6-15H,5,16H2,1-4H3,(H,36,41)(H,34,37,38)
InChIKeyLSKOCUWUSUAHGO-UHFFFAOYSA-N
XLogP6.48
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.59
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[7-[(2,6-dimethyl-3-pyridinyl)amino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-[(2,6-dimethyl-3-pyridinyl)amino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[7-[(2,6-dimethyl-3-pyridinyl)amino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide (CID 59711812) is N-[3-[7-[(2,6-dimethyl-3-pyridinyl)amino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[7-[(2,6-dimethyl-3-pyridinyl)amino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[7-[(2,6-dimethyl-3-pyridinyl)amino]-1-ethyl-2-oxo-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(Nc3ccc(C)nc3C)nc21.
What is the InChIKey of N-[3-[7-[(2,6-dimethyl-3-pyridinyl)amino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is LSKOCUWUSUAHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O3/c1-5-39-26-20(15-34-28(38-26)37-25-10-9-17(2)35-18(25)3)16-40(29(39)42)23-12-22(13-24(14-23)43-4)36-27(41)19-7-6-8-21(11-19)30(31,32)33/h6-15H,5,16H2,1-4H3,(H,36,41)(H,34,37,38).
What are the key properties of N-[3-[7-[(2,6-dimethyl-3-pyridinyl)amino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[7-[(2,6-dimethyl-3-pyridinyl)amino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 591.59 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-[(2,6-dimethyl-3-pyridinyl)amino]-1-ethyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59711812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).