tert-butyl 3-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoate

C29H31N5O4 — CID 11398170

IUPACtert-butyl 3-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoate
SMILESCc1cc(Nc2ncnc3cnc(N4CCOCC4)cc23)ccc1Oc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H31N5O4/c1-19-14-21(8-9-25(19)37-22-7-5-6-20(15-22)28(35)38-29(2,3)4)33-27-23-16-26(34-10-12-36-13-11-34)30-17-24(23)31-18-32-27/h5-9,14-18H,10-13H2,1-4H3,(H,31,32,33)
InChIKeySMUFMLDZTHUXLF-UHFFFAOYSA-N
MW513.60 g/mol
LogP5.66
Rot. Bonds6

About tert-butyl 3-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoate

tert-butyl 3-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoate (PubChem CID 11398170) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is tert-butyl 3-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoate
PubChem CID11398170
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC Nametert-butyl 3-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoate
SMILESCc1cc(Nc2ncnc3cnc(N4CCOCC4)cc23)ccc1Oc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H31N5O4/c1-19-14-21(8-9-25(19)37-22-7-5-6-20(15-22)28(35)38-29(2,3)4)33-27-23-16-26(34-10-12-36-13-11-34)30-17-24(23)31-18-32-27/h5-9,14-18H,10-13H2,1-4H3,(H,31,32,33)
InChIKeySMUFMLDZTHUXLF-UHFFFAOYSA-N
XLogP5.66
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoate?
The IUPAC name of tert-butyl 3-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoate (CID 11398170) is tert-butyl 3-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoate.
What is the SMILES notation for tert-butyl 3-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoate?
The canonical SMILES for tert-butyl 3-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoate is Cc1cc(Nc2ncnc3cnc(N4CCOCC4)cc23)ccc1Oc1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoate?
The InChIKey is SMUFMLDZTHUXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-19-14-21(8-9-25(19)37-22-7-5-6-20(15-22)28(35)38-29(2,3)4)33-27-23-16-26(34-10-12-36-13-11-34)30-17-24(23)31-18-32-27/h5-9,14-18H,10-13H2,1-4H3,(H,31,32,33).
What are the key properties of tert-butyl 3-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoate?
tert-butyl 3-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoate has a molecular weight of 513.60 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoate is sourced from PubChem (CID 11398170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).