tert-butyl (2S)-2-[[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]morpholine-4-carboxylate

C39H52FN7O6 — CID 176923339

IUPACtert-butyl (2S)-2-[[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]morpholine-4-carboxylate
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(Oc2ccnc3c2CN(C[C@H]2CN(C(=O)OC(C)(C)C)CCO2)CC3)CC1)C(C)C
InChIInChI=1S/C39H52FN7O6/c1-7-47(26(2)3)37(48)30-20-27(40)8-9-33(30)52-35-21-41-25-43-36(35)45-16-11-28(12-17-45)51-34-10-14-42-32-13-15-44(24-31(32)34)22-29-23-46(18-19-50-29)38(49)53-39(4,5)6/h8-10,14,20-21,25-26,28-29H,7,11-13,15-19,22-24H2,1-6H3/t29-/m0/s1
InChIKeyFNPOMMUODFJYSH-LJAQVGFWSA-N
MW733.89 g/mol
LogP5.72
Rot. Bonds10

About tert-butyl (2S)-2-[[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]morpholine-4-carboxylate (PubChem CID 176923339) has the molecular formula C39H52FN7O6 and a molecular weight of 733.89 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]morpholine-4-carboxylate
PubChem CID176923339
Molecular FormulaC39H52FN7O6
Molecular Weight733.89 g/mol
Exact Mass733.40
IUPAC Nametert-butyl (2S)-2-[[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]morpholine-4-carboxylate
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(Oc2ccnc3c2CN(C[C@H]2CN(C(=O)OC(C)(C)C)CCO2)CC3)CC1)C(C)C
InChIInChI=1S/C39H52FN7O6/c1-7-47(26(2)3)37(48)30-20-27(40)8-9-33(30)52-35-21-41-25-43-36(35)45-16-11-28(12-17-45)51-34-10-14-42-32-13-15-44(24-31(32)34)22-29-23-46(18-19-50-29)38(49)53-39(4,5)6/h8-10,14,20-21,25-26,28-29H,7,11-13,15-19,22-24H2,1-6H3/t29-/m0/s1
InChIKeyFNPOMMUODFJYSH-LJAQVGFWSA-N
XLogP5.72
TPSA122.69 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.89
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (2S)-2-[[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]morpholine-4-carboxylate (CID 176923339) is tert-butyl (2S)-2-[[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]morpholine-4-carboxylate is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(Oc2ccnc3c2CN(C[C@H]2CN(C(=O)OC(C)(C)C)CCO2)CC3)CC1)C(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]morpholine-4-carboxylate?
The InChIKey is FNPOMMUODFJYSH-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H52FN7O6/c1-7-47(26(2)3)37(48)30-20-27(40)8-9-33(30)52-35-21-41-25-43-36(35)45-16-11-28(12-17-45)51-34-10-14-42-32-13-15-44(24-31(32)34)22-29-23-46(18-19-50-29)38(49)53-39(4,5)6/h8-10,14,20-21,25-26,28-29H,7,11-13,15-19,22-24H2,1-6H3/t29-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]morpholine-4-carboxylate?
tert-butyl (2S)-2-[[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]morpholine-4-carboxylate has a molecular weight of 733.89 g/mol, XLogP of 5.72, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 176923339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).