tert-butyl 4-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]-2-pyridinyl]piperazine-1-carboxylate

C28H30BrN7O2 — CID 69015286

IUPACtert-butyl 4-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc4nc(N)nc(Nc5cccc(Br)c5)c4c3)ccn2)CC1
InChIInChI=1S/C28H30BrN7O2/c1-28(2,3)38-27(37)36-13-11-35(12-14-36)24-16-19(9-10-31-24)18-7-8-23-22(15-18)25(34-26(30)33-23)32-21-6-4-5-20(29)17-21/h4-10,15-17H,11-14H2,1-3H3,(H3,30,32,33,34)
InChIKeyPPPSVOWMTSCFFF-UHFFFAOYSA-N
MW576.50 g/mol
LogP5.84
Rot. Bonds4

About tert-butyl 4-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 69015286) has the molecular formula C28H30BrN7O2 and a molecular weight of 576.50 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID69015286
Molecular FormulaC28H30BrN7O2
Molecular Weight576.50 g/mol
Exact Mass575.16
IUPAC Nametert-butyl 4-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc4nc(N)nc(Nc5cccc(Br)c5)c4c3)ccn2)CC1
InChIInChI=1S/C28H30BrN7O2/c1-28(2,3)38-27(37)36-13-11-35(12-14-36)24-16-19(9-10-31-24)18-7-8-23-22(15-18)25(34-26(30)33-23)32-21-6-4-5-20(29)17-21/h4-10,15-17H,11-14H2,1-3H3,(H3,30,32,33,34)
InChIKeyPPPSVOWMTSCFFF-UHFFFAOYSA-N
XLogP5.84
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.50
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 69015286) is tert-butyl 4-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]-2-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc4nc(N)nc(Nc5cccc(Br)c5)c4c3)ccn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is PPPSVOWMTSCFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN7O2/c1-28(2,3)38-27(37)36-13-11-35(12-14-36)24-16-19(9-10-31-24)18-7-8-23-22(15-18)25(34-26(30)33-23)32-21-6-4-5-20(29)17-21/h4-10,15-17H,11-14H2,1-3H3,(H3,30,32,33,34).
What are the key properties of tert-butyl 4-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 576.50 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-amino-4-(3-bromoanilino)quinazolin-6-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 69015286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).