tert-butyl 4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate

C27H32N8O4 — CID 153399490

IUPACtert-butyl 4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(-n2nnc3cnc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)nc32)cc1OC
InChIInChI=1S/C27H32N8O4/c1-27(2,3)39-26(36)34-14-12-33(13-15-34)19-8-6-18(7-9-19)29-25-28-17-21-24(30-25)35(32-31-21)20-10-11-22(37-4)23(16-20)38-5/h6-11,16-17H,12-15H2,1-5H3,(H,28,29,30)
InChIKeyJKNJVKCKZSNIRB-UHFFFAOYSA-N
MW532.61 g/mol
LogP4.03
Rot. Bonds6

About tert-butyl 4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 153399490) has the molecular formula C27H32N8O4 and a molecular weight of 532.61 g/mol. Its IUPAC name is tert-butyl 4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID153399490
Molecular FormulaC27H32N8O4
Molecular Weight532.61 g/mol
Exact Mass532.25
IUPAC Nametert-butyl 4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(-n2nnc3cnc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)nc32)cc1OC
InChIInChI=1S/C27H32N8O4/c1-27(2,3)39-26(36)34-14-12-33(13-15-34)19-8-6-18(7-9-19)29-25-28-17-21-24(30-25)35(32-31-21)20-10-11-22(37-4)23(16-20)38-5/h6-11,16-17H,12-15H2,1-5H3,(H,28,29,30)
InChIKeyJKNJVKCKZSNIRB-UHFFFAOYSA-N
XLogP4.03
TPSA119.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[[5-amino-4-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 172553739
tert-butyl 4-[4-(5-bromotriazolo[4,5-b]pyridin-3-yl)phenyl]piperazine-1-carboxylate
CID 89494288
tert-butyl 4-[4-[(8-cyclopentyl-5-ethyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 11752697
tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 118105704
lithium;benzoic acid;tert-butyl 4-[4-[[4-ethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 175282525
tert-butyl 4-[4-[(8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]phenyl]-1,4-diazepane-1-carboxylate
CID 11179909
tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 90007319
tert-butyl (3R)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]methyl]pyrrolidine-1-carboxylate
CID 162046614
methyl 8-cyclopentyl-5-methyl-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carboxylate
CID 11376429
tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-carbamoylpyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 58014784
tert-butyl 4-[4-[(7-amino-6-carbamoyl-8-ethyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazine-1-carboxylate
CID 86673136
tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 141427262

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate (CID 153399490) is tert-butyl 4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate is COc1ccc(-n2nnc3cnc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)nc32)cc1OC.
What is the InChIKey of tert-butyl 4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is JKNJVKCKZSNIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O4/c1-27(2,3)39-26(36)34-14-12-33(13-15-34)19-8-6-18(7-9-19)29-25-28-17-21-24(30-25)35(32-31-21)20-10-11-22(37-4)23(16-20)38-5/h6-11,16-17H,12-15H2,1-5H3,(H,28,29,30).
What are the key properties of tert-butyl 4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 532.61 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 153399490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).