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

C20H25ClFN5O2 — CID 118516908

IUPACtert-butyl 3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)C1
InChIInChI=1S/C20H25ClFN5O2/c1-20(2,3)29-19(28)27-8-4-5-14(11-27)26-18-10-17(23-12-24-18)25-13-6-7-16(22)15(21)9-13/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3,(H2,23,24,25,26)
InChIKeyIBTVWMFWGSBFCJ-UHFFFAOYSA-N
MW421.90 g/mol
LogP4.82
Rot. Bonds4

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

tert-butyl 3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 118516908) has the molecular formula C20H25ClFN5O2 and a molecular weight of 421.90 g/mol. Its IUPAC name is tert-butyl 3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID118516908
Molecular FormulaC20H25ClFN5O2
Molecular Weight421.90 g/mol
Exact Mass421.17
IUPAC Nametert-butyl 3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)C1
InChIInChI=1S/C20H25ClFN5O2/c1-20(2,3)29-19(28)27-8-4-5-14(11-27)26-18-10-17(23-12-24-18)25-13-6-7-16(22)15(21)9-13/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3,(H2,23,24,25,26)
InChIKeyIBTVWMFWGSBFCJ-UHFFFAOYSA-N
XLogP4.82
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 118516908) is tert-butyl 3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)C1.
What is the InChIKey of tert-butyl 3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is IBTVWMFWGSBFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN5O2/c1-20(2,3)29-19(28)27-8-4-5-14(11-27)26-18-10-17(23-12-24-18)25-13-6-7-16(22)15(21)9-13/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3,(H2,23,24,25,26).
What are the key properties of tert-butyl 3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 421.90 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118516908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).