2-methylpropyl 4-[[[6-(4-ethoxycarbonyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate

C25H34FN5O4 — CID 11670315

IUPAC2-methylpropyl 4-[[[6-(4-ethoxycarbonyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1ccc(Nc2cc(N(C)CC3CCN(C(=O)OCC(C)C)CC3)ncn2)c(F)c1
InChIInChI=1S/C25H34FN5O4/c1-5-34-24(32)19-6-7-21(20(26)12-19)29-22-13-23(28-16-27-22)30(4)14-18-8-10-31(11-9-18)25(33)35-15-17(2)3/h6-7,12-13,16-18H,5,8-11,14-15H2,1-4H3,(H,27,28,29)
InChIKeyMNCLCIHUIHIAIW-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.48
Rot. Bonds9

About 2-methylpropyl 4-[[[6-(4-ethoxycarbonyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate

2-methylpropyl 4-[[[6-(4-ethoxycarbonyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate (PubChem CID 11670315) has the molecular formula C25H34FN5O4 and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-methylpropyl 4-[[[6-(4-ethoxycarbonyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[[[6-(4-ethoxycarbonyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
PubChem CID11670315
Molecular FormulaC25H34FN5O4
Molecular Weight487.58 g/mol
Exact Mass487.26
IUPAC Name2-methylpropyl 4-[[[6-(4-ethoxycarbonyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)c1ccc(Nc2cc(N(C)CC3CCN(C(=O)OCC(C)C)CC3)ncn2)c(F)c1
InChIInChI=1S/C25H34FN5O4/c1-5-34-24(32)19-6-7-21(20(26)12-19)29-22-13-23(28-16-27-22)30(4)14-18-8-10-31(11-9-18)25(33)35-15-17(2)3/h6-7,12-13,16-18H,5,8-11,14-15H2,1-4H3,(H,27,28,29)
InChIKeyMNCLCIHUIHIAIW-UHFFFAOYSA-N
XLogP4.48
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-methylpropyl 4-[[[6-(4-ethoxycarbonyl-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 2-methylpropyl 4-[[[6-(4-ethoxycarbonyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[[[6-(4-ethoxycarbonyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate (CID 11670315) is 2-methylpropyl 4-[[[6-(4-ethoxycarbonyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[[[6-(4-ethoxycarbonyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[[[6-(4-ethoxycarbonyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate is CCOC(=O)c1ccc(Nc2cc(N(C)CC3CCN(C(=O)OCC(C)C)CC3)ncn2)c(F)c1.
What is the InChIKey of 2-methylpropyl 4-[[[6-(4-ethoxycarbonyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is MNCLCIHUIHIAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5O4/c1-5-34-24(32)19-6-7-21(20(26)12-19)29-22-13-23(28-16-27-22)30(4)14-18-8-10-31(11-9-18)25(33)35-15-17(2)3/h6-7,12-13,16-18H,5,8-11,14-15H2,1-4H3,(H,27,28,29).
What are the key properties of 2-methylpropyl 4-[[[6-(4-ethoxycarbonyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate?
2-methylpropyl 4-[[[6-(4-ethoxycarbonyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 487.58 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[[[6-(4-ethoxycarbonyl-2-fluoroanilino)pyrimidin-4-yl]-methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11670315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).