tert-butyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate

C23H28ClFN8O2 — CID 18967418

IUPACtert-butyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C23H28ClFN8O2/c1-23(2,3)35-22(34)33-10-8-32(9-11-33)7-6-26-21-27-13-18-19(31-21)20(29-14-28-18)30-15-4-5-17(25)16(24)12-15/h4-5,12-14H,6-11H2,1-3H3,(H,26,27,31)(H,28,29,30)
InChIKeyFHVGWYHXCBINJP-UHFFFAOYSA-N
MW502.98 g/mol
LogP3.92
Rot. Bonds6

About tert-butyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 18967418) has the molecular formula C23H28ClFN8O2 and a molecular weight of 502.98 g/mol. Its IUPAC name is tert-butyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate
PubChem CID18967418
Molecular FormulaC23H28ClFN8O2
Molecular Weight502.98 g/mol
Exact Mass502.20
IUPAC Nametert-butyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C23H28ClFN8O2/c1-23(2,3)35-22(34)33-10-8-32(9-11-33)7-6-26-21-27-13-18-19(31-21)20(29-14-28-18)30-15-4-5-17(25)16(24)12-15/h4-5,12-14H,6-11H2,1-3H3,(H,26,27,31)(H,28,29,30)
InChIKeyFHVGWYHXCBINJP-UHFFFAOYSA-N
XLogP3.92
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.98
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate (CID 18967418) is tert-butyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate?
The InChIKey is FHVGWYHXCBINJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN8O2/c1-23(2,3)35-22(34)33-10-8-32(9-11-33)7-6-26-21-27-13-18-19(31-21)20(29-14-28-18)30-15-4-5-17(25)16(24)12-15/h4-5,12-14H,6-11H2,1-3H3,(H,26,27,31)(H,28,29,30).
What are the key properties of tert-butyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 502.98 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 18967418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).