ethyl 4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidine-1-carboxylate

C22H25FN6O2 — CID 145452988

IUPACethyl 4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(C)c2cc(F)cc(-c3ccc4ncnc(N)c4n3)c2)CC1
InChIInChI=1S/C22H25FN6O2/c1-3-31-22(30)29-8-6-16(7-9-29)28(2)17-11-14(10-15(23)12-17)18-4-5-19-20(27-18)21(24)26-13-25-19/h4-5,10-13,16H,3,6-9H2,1-2H3,(H2,24,25,26)
InChIKeySPOJFZOMTPNGGL-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.47
Rot. Bonds4

About ethyl 4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidine-1-carboxylate

ethyl 4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidine-1-carboxylate (PubChem CID 145452988) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is ethyl 4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidine-1-carboxylate
PubChem CID145452988
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Nameethyl 4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N(C)c2cc(F)cc(-c3ccc4ncnc(N)c4n3)c2)CC1
InChIInChI=1S/C22H25FN6O2/c1-3-31-22(30)29-8-6-16(7-9-29)28(2)17-11-14(10-15(23)12-17)18-4-5-19-20(27-18)21(24)26-13-25-19/h4-5,10-13,16H,3,6-9H2,1-2H3,(H2,24,25,26)
InChIKeySPOJFZOMTPNGGL-UHFFFAOYSA-N
XLogP3.47
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidine-1-carboxylate (CID 145452988) is ethyl 4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N(C)c2cc(F)cc(-c3ccc4ncnc(N)c4n3)c2)CC1.
What is the InChIKey of ethyl 4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidine-1-carboxylate?
The InChIKey is SPOJFZOMTPNGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-3-31-22(30)29-8-6-16(7-9-29)28(2)17-11-14(10-15(23)12-17)18-4-5-19-20(27-18)21(24)26-13-25-19/h4-5,10-13,16H,3,6-9H2,1-2H3,(H2,24,25,26).
What are the key properties of ethyl 4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidine-1-carboxylate?
ethyl 4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidine-1-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidine-1-carboxylate is sourced from PubChem (CID 145452988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).