tert-butyl 4-[[[6-(3-chloro-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate

C22H29ClFN5O2 — CID 11532480

IUPACtert-butyl 4-[[[6-(3-chloro-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2cccc(Cl)c2F)ncn1
InChIInChI=1S/C22H29ClFN5O2/c1-22(2,3)31-21(30)29-10-8-15(9-11-29)13-28(4)19-12-18(25-14-26-19)27-17-7-5-6-16(23)20(17)24/h5-7,12,14-15H,8-11,13H2,1-4H3,(H,25,26,27)
InChIKeyQWTPEUOVBPWBQQ-UHFFFAOYSA-N
MW449.96 g/mol
LogP5.10
Rot. Bonds5

About tert-butyl 4-[[[6-(3-chloro-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[6-(3-chloro-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 11532480) has the molecular formula C22H29ClFN5O2 and a molecular weight of 449.96 g/mol. Its IUPAC name is tert-butyl 4-[[[6-(3-chloro-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[6-(3-chloro-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
PubChem CID11532480
Molecular FormulaC22H29ClFN5O2
Molecular Weight449.96 g/mol
Exact Mass449.20
IUPAC Nametert-butyl 4-[[[6-(3-chloro-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2cccc(Cl)c2F)ncn1
InChIInChI=1S/C22H29ClFN5O2/c1-22(2,3)31-21(30)29-10-8-15(9-11-29)13-28(4)19-12-18(25-14-26-19)27-17-7-5-6-16(23)20(17)24/h5-7,12,14-15H,8-11,13H2,1-4H3,(H,25,26,27)
InChIKeyQWTPEUOVBPWBQQ-UHFFFAOYSA-N
XLogP5.10
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.96
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[[6-(3-chloro-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]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-[[[6-(3-chloro-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[6-(3-chloro-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate (CID 11532480) is tert-butyl 4-[[[6-(3-chloro-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[6-(3-chloro-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[6-(3-chloro-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate is CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(Nc2cccc(Cl)c2F)ncn1.
What is the InChIKey of tert-butyl 4-[[[6-(3-chloro-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is QWTPEUOVBPWBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClFN5O2/c1-22(2,3)31-21(30)29-10-8-15(9-11-29)13-28(4)19-12-18(25-14-26-19)27-17-7-5-6-16(23)20(17)24/h5-7,12,14-15H,8-11,13H2,1-4H3,(H,25,26,27).
What are the key properties of tert-butyl 4-[[[6-(3-chloro-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[6-(3-chloro-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 449.96 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[6-(3-chloro-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11532480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).