tert-butyl 4-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate

C22H24ClFN6O3 — CID 19709085

IUPACtert-butyl 4-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C22H24ClFN6O3/c1-22(2,3)33-21(31)30-8-6-14(7-9-30)32-20-25-11-17-18(29-20)19(27-12-26-17)28-13-4-5-16(24)15(23)10-13/h4-5,10-12,14H,6-9H2,1-3H3,(H,26,27,28)
InChIKeyWGBNRVWNJGQCOS-UHFFFAOYSA-N
MW474.92 g/mol
LogP4.73
Rot. Bonds4

About tert-butyl 4-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate (PubChem CID 19709085) has the molecular formula C22H24ClFN6O3 and a molecular weight of 474.92 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate
PubChem CID19709085
Molecular FormulaC22H24ClFN6O3
Molecular Weight474.92 g/mol
Exact Mass474.16
IUPAC Nametert-butyl 4-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C22H24ClFN6O3/c1-22(2,3)33-21(31)30-8-6-14(7-9-30)32-20-25-11-17-18(29-20)19(27-12-26-17)28-13-4-5-16(24)15(23)10-13/h4-5,10-12,14H,6-9H2,1-3H3,(H,26,27,28)
InChIKeyWGBNRVWNJGQCOS-UHFFFAOYSA-N
XLogP4.73
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate (CID 19709085) is tert-butyl 4-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate?
The InChIKey is WGBNRVWNJGQCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN6O3/c1-22(2,3)33-21(31)30-8-6-14(7-9-30)32-20-25-11-17-18(29-20)19(27-12-26-17)28-13-4-5-16(24)15(23)10-13/h4-5,10-12,14H,6-9H2,1-3H3,(H,26,27,28).
What are the key properties of tert-butyl 4-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate has a molecular weight of 474.92 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 19709085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).