methyl 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetate

C30H26F3N7O4 — CID 11376953

IUPACmethyl 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)N(c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)Cc2cnc(Nc3ccc(C)nc3)nc21
InChIInChI=1S/C30H26F3N7O4/c1-17-7-9-22(36-27(42)19-5-4-6-21(11-19)30(31,32)33)12-24(17)39-15-20-13-35-28(37-23-10-8-18(2)34-14-23)38-26(20)40(29(39)43)16-25(41)44-3/h4-14H,15-16H2,1-3H3,(H,36,42)(H,35,37,38)
InChIKeyIGRIVPBCXUCTDZ-UHFFFAOYSA-N
MW605.58 g/mol
LogP5.62
Rot. Bonds7

About methyl 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetate

methyl 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetate (PubChem CID 11376953) has the molecular formula C30H26F3N7O4 and a molecular weight of 605.58 g/mol. Its IUPAC name is methyl 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetate
PubChem CID11376953
Molecular FormulaC30H26F3N7O4
Molecular Weight605.58 g/mol
Exact Mass605.20
IUPAC Namemethyl 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetate
SMILESCOC(=O)CN1C(=O)N(c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)Cc2cnc(Nc3ccc(C)nc3)nc21
InChIInChI=1S/C30H26F3N7O4/c1-17-7-9-22(36-27(42)19-5-4-6-21(11-19)30(31,32)33)12-24(17)39-15-20-13-35-28(37-23-10-8-18(2)34-14-23)38-26(20)40(29(39)43)16-25(41)44-3/h4-14H,15-16H2,1-3H3,(H,36,42)(H,35,37,38)
InChIKeyIGRIVPBCXUCTDZ-UHFFFAOYSA-N
XLogP5.62
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.58
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetate?
The IUPAC name of methyl 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetate (CID 11376953) is methyl 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetate?
The canonical SMILES for methyl 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetate is COC(=O)CN1C(=O)N(c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)Cc2cnc(Nc3ccc(C)nc3)nc21.
What is the InChIKey of methyl 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetate?
The InChIKey is IGRIVPBCXUCTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N7O4/c1-17-7-9-22(36-27(42)19-5-4-6-21(11-19)30(31,32)33)12-24(17)39-15-20-13-35-28(37-23-10-8-18(2)34-14-23)38-26(20)40(29(39)43)16-25(41)44-3/h4-14H,15-16H2,1-3H3,(H,36,42)(H,35,37,38).
What are the key properties of methyl 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetate?
methyl 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetate has a molecular weight of 605.58 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetate is sourced from PubChem (CID 11376953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).