ethyl 4-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

C22H26FN5O3 — CID 46340250

IUPACethyl 4-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2nc(C)nc(NCC3CCN(Cc4ccc(F)cc4)CC3)c12
InChIInChI=1S/C22H26FN5O3/c1-3-30-22(29)19-18-20(25-14(2)26-21(18)31-27-19)24-12-15-8-10-28(11-9-15)13-16-4-6-17(23)7-5-16/h4-7,15H,3,8-13H2,1-2H3,(H,24,25,26)
InChIKeyBTUQPMHGEYULBZ-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.57
Rot. Bonds7

About ethyl 4-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

ethyl 4-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (PubChem CID 46340250) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is ethyl 4-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
PubChem CID46340250
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC Nameethyl 4-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2nc(C)nc(NCC3CCN(Cc4ccc(F)cc4)CC3)c12
InChIInChI=1S/C22H26FN5O3/c1-3-30-22(29)19-18-20(25-14(2)26-21(18)31-27-19)24-12-15-8-10-28(11-9-15)13-16-4-6-17(23)7-5-16/h4-7,15H,3,8-13H2,1-2H3,(H,24,25,26)
InChIKeyBTUQPMHGEYULBZ-UHFFFAOYSA-N
XLogP3.57
TPSA93.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 4-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (CID 46340250) is ethyl 4-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 4-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is CCOC(=O)c1noc2nc(C)nc(NCC3CCN(Cc4ccc(F)cc4)CC3)c12.
What is the InChIKey of ethyl 4-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The InChIKey is BTUQPMHGEYULBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3/c1-3-30-22(29)19-18-20(25-14(2)26-21(18)31-27-19)24-12-15-8-10-28(11-9-15)13-16-4-6-17(23)7-5-16/h4-7,15H,3,8-13H2,1-2H3,(H,24,25,26).
What are the key properties of ethyl 4-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
ethyl 4-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 46340250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).