ethyl 4-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate

C23H33FN8O2 — CID 68665937

IUPACethyl 4-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCN(CC)CC4)nc3)ncc2F)CC1
InChIInChI=1S/C23H33FN8O2/c1-3-30-11-13-31(14-12-30)20-6-5-18(15-25-20)28-22-26-16-19(24)21(29-22)27-17-7-9-32(10-8-17)23(33)34-4-2/h5-6,15-17H,3-4,7-14H2,1-2H3,(H2,26,27,28,29)
InChIKeyKCPVBXSNXRKOLF-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.93
Rot. Bonds7

About ethyl 4-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate

ethyl 4-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 68665937) has the molecular formula C23H33FN8O2 and a molecular weight of 472.57 g/mol. Its IUPAC name is ethyl 4-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID68665937
Molecular FormulaC23H33FN8O2
Molecular Weight472.57 g/mol
Exact Mass472.27
IUPAC Nameethyl 4-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCN(CC)CC4)nc3)ncc2F)CC1
InChIInChI=1S/C23H33FN8O2/c1-3-30-11-13-31(14-12-30)20-6-5-18(15-25-20)28-22-26-16-19(24)21(29-22)27-17-7-9-32(10-8-17)23(33)34-4-2/h5-6,15-17H,3-4,7-14H2,1-2H3,(H2,26,27,28,29)
InChIKeyKCPVBXSNXRKOLF-UHFFFAOYSA-N
XLogP2.93
TPSA98.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]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 ethyl 4-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 68665937) is ethyl 4-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCN(CC)CC4)nc3)ncc2F)CC1.
What is the InChIKey of ethyl 4-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is KCPVBXSNXRKOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN8O2/c1-3-30-11-13-31(14-12-30)20-6-5-18(15-25-20)28-22-26-16-19(24)21(29-22)27-17-7-9-32(10-8-17)23(33)34-4-2/h5-6,15-17H,3-4,7-14H2,1-2H3,(H2,26,27,28,29).
What are the key properties of ethyl 4-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 472.57 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]-5-fluoropyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 68665937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).