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

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

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Launch Full Analysis

Related Compounds

tert-butyl 3-[2-methyl-4-[[6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzoate
CID 11318477
3-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoic acid
CID 69051988
N-(2-fluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzamide
CID 69052687
cyclopentyl-[4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]methanone
CID 11752667
[4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 69054200
[3-[4-(3-methyl-4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methanol
CID 10274930
N-[3-[4-(3-methyl-4-pyridin-3-yloxyanilino)pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]cyclopropanecarboxamide
CID 10300234
N-(2,5-difluorophenyl)-4-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidine-1-carboxamide
CID 90805697
1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]phenyl]-2-piperidin-1-ylethanone
CID 69051856
N-[4-[3-chloro-4-(3-methylphenoxy)anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide
CID 162674719
N'-[(E)-[4-(3-methyl-4-phenoxyanilino)quinazolin-6-yl]methylideneamino]morpholine-4-carboximidamide
CID 172936273
4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid
CID 69053494

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).