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

C23H27ClFN7O2 — CID 18946239

IUPACtert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidine-1-carboxylate
SMILESCN(c1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H27ClFN7O2/c1-23(2,3)34-22(33)32-9-7-15(8-10-32)31(4)21-26-12-18-19(30-21)20(28-13-27-18)29-14-5-6-17(25)16(24)11-14/h5-6,11-13,15H,7-10H2,1-4H3,(H,27,28,29)
InChIKeyKDKJSEKMIYQGPX-UHFFFAOYSA-N
MW487.97 g/mol
LogP4.79
Rot. Bonds4

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

tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidine-1-carboxylate (PubChem CID 18946239) has the molecular formula C23H27ClFN7O2 and a molecular weight of 487.97 g/mol. Its IUPAC name is tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidine-1-carboxylate
PubChem CID18946239
Molecular FormulaC23H27ClFN7O2
Molecular Weight487.97 g/mol
Exact Mass487.19
IUPAC Nametert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidine-1-carboxylate
SMILESCN(c1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H27ClFN7O2/c1-23(2,3)34-22(33)32-9-7-15(8-10-32)31(4)21-26-12-18-19(30-21)20(28-13-27-18)29-14-5-6-17(25)16(24)11-14/h5-6,11-13,15H,7-10H2,1-4H3,(H,27,28,29)
InChIKeyKDKJSEKMIYQGPX-UHFFFAOYSA-N
XLogP4.79
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.97
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidine-1-carboxylate (CID 18946239) is tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidine-1-carboxylate is CN(c1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidine-1-carboxylate?
The InChIKey is KDKJSEKMIYQGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN7O2/c1-23(2,3)34-22(33)32-9-7-15(8-10-32)31(4)21-26-12-18-19(30-21)20(28-13-27-18)29-14-5-6-17(25)16(24)11-14/h5-6,11-13,15H,7-10H2,1-4H3,(H,27,28,29).
What are the key properties of tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]piperidine-1-carboxylate has a molecular weight of 487.97 g/mol, XLogP of 4.79, 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]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 18946239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).