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

C22H25ClFN7O2 — CID 18967316

IUPACtert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C22H25ClFN7O2/c1-22(2,3)33-21(32)31-8-6-13(7-9-31)29-20-25-11-17-18(30-20)19(27-12-26-17)28-14-4-5-16(24)15(23)10-14/h4-5,10-13H,6-9H2,1-3H3,(H,25,29,30)(H,26,27,28)
InChIKeyHUMOQYFNJBEQQZ-UHFFFAOYSA-N
MW473.94 g/mol
LogP4.77
Rot. Bonds4

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

tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate (PubChem CID 18967316) has the molecular formula C22H25ClFN7O2 and a molecular weight of 473.94 g/mol. Its IUPAC name is tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate
PubChem CID18967316
Molecular FormulaC22H25ClFN7O2
Molecular Weight473.94 g/mol
Exact Mass473.17
IUPAC Nametert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1
InChIInChI=1S/C22H25ClFN7O2/c1-22(2,3)33-21(32)31-8-6-13(7-9-31)29-20-25-11-17-18(30-20)19(27-12-26-17)28-14-4-5-16(24)15(23)10-14/h4-5,10-13H,6-9H2,1-3H3,(H,25,29,30)(H,26,27,28)
InChIKeyHUMOQYFNJBEQQZ-UHFFFAOYSA-N
XLogP4.77
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 54.77
H-Bond Donors ≤ 52
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]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate (CID 18967316) is tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncc3ncnc(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]amino]piperidine-1-carboxylate?
The InChIKey is HUMOQYFNJBEQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN7O2/c1-22(2,3)33-21(32)31-8-6-13(7-9-31)29-20-25-11-17-18(30-20)19(27-12-26-17)28-14-4-5-16(24)15(23)10-14/h4-5,10-13H,6-9H2,1-3H3,(H,25,29,30)(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]amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]piperidine-1-carboxylate has a molecular weight of 473.94 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 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]amino]piperidine-1-carboxylate is sourced from PubChem (CID 18967316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).