methyl 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetate

C20H20ClFN6O3 — CID 18967312

IUPACmethyl 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetate
SMILESCOC(=O)COC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C20H20ClFN6O3/c1-30-17(29)10-31-13-4-6-28(7-5-13)20-23-9-16-18(27-20)19(25-11-24-16)26-12-2-3-15(22)14(21)8-12/h2-3,8-9,11,13H,4-7,10H2,1H3,(H,24,25,26)
InChIKeyZRUDUXMNKMCAFS-UHFFFAOYSA-N
MW446.87 g/mol
LogP3.11
Rot. Bonds6

About methyl 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetate

methyl 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetate (PubChem CID 18967312) has the molecular formula C20H20ClFN6O3 and a molecular weight of 446.87 g/mol. Its IUPAC name is methyl 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetate
PubChem CID18967312
Molecular FormulaC20H20ClFN6O3
Molecular Weight446.87 g/mol
Exact Mass446.13
IUPAC Namemethyl 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetate
SMILESCOC(=O)COC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C20H20ClFN6O3/c1-30-17(29)10-31-13-4-6-28(7-5-13)20-23-9-16-18(27-20)19(25-11-24-16)26-12-2-3-15(22)14(21)8-12/h2-3,8-9,11,13H,4-7,10H2,1H3,(H,24,25,26)
InChIKeyZRUDUXMNKMCAFS-UHFFFAOYSA-N
XLogP3.11
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetate?
The IUPAC name of methyl 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetate (CID 18967312) is methyl 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetate.
What is the SMILES notation for methyl 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetate?
The canonical SMILES for methyl 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetate is COC(=O)COC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.
What is the InChIKey of methyl 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetate?
The InChIKey is ZRUDUXMNKMCAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN6O3/c1-30-17(29)10-31-13-4-6-28(7-5-13)20-23-9-16-18(27-20)19(25-11-24-16)26-12-2-3-15(22)14(21)8-12/h2-3,8-9,11,13H,4-7,10H2,1H3,(H,24,25,26).
What are the key properties of methyl 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetate?
methyl 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetate has a molecular weight of 446.87 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]oxyacetate is sourced from PubChem (CID 18967312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).