tert-butyl 3-[2-methyl-4-[[6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzoate

C30H34N6O3 — CID 11318477

IUPACtert-butyl 3-[2-methyl-4-[[6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzoate
SMILESCc1cc(Nc2ncnc3cnc(N4CCN(C)CC4)cc23)ccc1Oc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H34N6O3/c1-20-15-22(9-10-26(20)38-23-8-6-7-21(16-23)29(37)39-30(2,3)4)34-28-24-17-27(31-18-25(24)32-19-33-28)36-13-11-35(5)12-14-36/h6-10,15-19H,11-14H2,1-5H3,(H,32,33,34)
InChIKeyBHEULJYOUJUMBR-UHFFFAOYSA-N
MW526.64 g/mol
LogP5.58
Rot. Bonds6

About tert-butyl 3-[2-methyl-4-[[6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzoate

tert-butyl 3-[2-methyl-4-[[6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzoate (PubChem CID 11318477) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is tert-butyl 3-[2-methyl-4-[[6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[2-methyl-4-[[6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzoate
PubChem CID11318477
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Nametert-butyl 3-[2-methyl-4-[[6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzoate
SMILESCc1cc(Nc2ncnc3cnc(N4CCN(C)CC4)cc23)ccc1Oc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H34N6O3/c1-20-15-22(9-10-26(20)38-23-8-6-7-21(16-23)29(37)39-30(2,3)4)34-28-24-17-27(31-18-25(24)32-19-33-28)36-13-11-35(5)12-14-36/h6-10,15-19H,11-14H2,1-5H3,(H,32,33,34)
InChIKeyBHEULJYOUJUMBR-UHFFFAOYSA-N
XLogP5.58
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 3-[2-methyl-4-[(6-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoate
CID 11398170
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
[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
1-[3-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]phenyl]-2-piperidin-1-ylethanone
CID 69051856
N-[3-[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]pyrido[3,4-d]pyrimidin-6-yl]-3-azabicyclo[3.1.0]hexan-6-yl]thiophene-2-carboxamide
CID 10302751
2-cyclopentyl-1-[4-[2-methyl-4-[(6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]piperidin-1-yl]ethanone
CID 11375738
4-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]-2-methylphenoxy]benzoic acid
CID 69053494
tert-butyl 4-[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)anilino]pyrido[3,4-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 169133189
4-[4-[[6-[4-[(2E,8E)-10,10-dihydroxy-6-methyl-6-[[[4-[2-methyl-4-[(6-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]phenoxy]benzoyl]amino]methyl]deca-2,8-dienoyl]piperazin-1-yl]pyrido[3,4-d]pyrimidin-4-yl]amino]-2-methylphenoxy]-N-(2,2-dimethylpropyl)benzamide
CID 169133221
[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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-methyl-4-[[6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzoate?
The IUPAC name of tert-butyl 3-[2-methyl-4-[[6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzoate (CID 11318477) is tert-butyl 3-[2-methyl-4-[[6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzoate.
What is the SMILES notation for tert-butyl 3-[2-methyl-4-[[6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzoate?
The canonical SMILES for tert-butyl 3-[2-methyl-4-[[6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzoate is Cc1cc(Nc2ncnc3cnc(N4CCN(C)CC4)cc23)ccc1Oc1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[2-methyl-4-[[6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzoate?
The InChIKey is BHEULJYOUJUMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-20-15-22(9-10-26(20)38-23-8-6-7-21(16-23)29(37)39-30(2,3)4)34-28-24-17-27(31-18-25(24)32-19-33-28)36-13-11-35(5)12-14-36/h6-10,15-19H,11-14H2,1-5H3,(H,32,33,34).
What are the key properties of tert-butyl 3-[2-methyl-4-[[6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzoate?
tert-butyl 3-[2-methyl-4-[[6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzoate has a molecular weight of 526.64 g/mol, XLogP of 5.58, 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-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]phenoxy]benzoate is sourced from PubChem (CID 11318477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).