methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate

C20H20ClFN6O2 — CID 11026392

IUPACmethyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C20H20ClFN6O2/c1-30-19(29)11-2-4-12(5-3-11)27-20-23-9-16-17(28-20)18(25-10-24-16)26-13-6-7-15(22)14(21)8-13/h6-12H,2-5H2,1H3,(H,23,27,28)(H,24,25,26)
InChIKeyBGTJJTIFXICBQU-UHFFFAOYSA-N
MW430.87 g/mol
LogP4.10
Rot. Bonds5

About methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate

methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate (PubChem CID 11026392) has the molecular formula C20H20ClFN6O2 and a molecular weight of 430.87 g/mol. Its IUPAC name is methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate
PubChem CID11026392
Molecular FormulaC20H20ClFN6O2
Molecular Weight430.87 g/mol
Exact Mass430.13
IUPAC Namemethyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C20H20ClFN6O2/c1-30-19(29)11-2-4-12(5-3-11)27-20-23-9-16-17(28-20)18(25-10-24-16)26-13-6-7-15(22)14(21)8-13/h6-12H,2-5H2,1H3,(H,23,27,28)(H,24,25,26)
InChIKeyBGTJJTIFXICBQU-UHFFFAOYSA-N
XLogP4.10
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate (CID 11026392) is methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.
What is the InChIKey of methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is BGTJJTIFXICBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN6O2/c1-30-19(29)11-2-4-12(5-3-11)27-20-23-9-16-17(28-20)18(25-10-24-16)26-13-6-7-15(22)14(21)8-13/h6-12H,2-5H2,1H3,(H,23,27,28)(H,24,25,26).
What are the key properties of methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate?
methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 430.87 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 11026392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).