tert-butyl 4-[6-bromo-2-(3-carbamoyl-5-morpholin-4-ylanilino)quinazolin-8-yl]oxypiperidine-1-carboxylate

C29H35BrN6O5 — CID 59325384

IUPACtert-butyl 4-[6-bromo-2-(3-carbamoyl-5-morpholin-4-ylanilino)quinazolin-8-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(Br)cc3cnc(Nc4cc(C(N)=O)cc(N5CCOCC5)c4)nc23)CC1
InChIInChI=1S/C29H35BrN6O5/c1-29(2,3)41-28(38)36-6-4-23(5-7-36)40-24-15-20(30)12-19-17-32-27(34-25(19)24)33-21-13-18(26(31)37)14-22(16-21)35-8-10-39-11-9-35/h12-17,23H,4-11H2,1-3H3,(H2,31,37)(H,32,33,34)
InChIKeyDLZCIFAUNPFBPM-UHFFFAOYSA-N
MW627.54 g/mol
LogP4.85
Rot. Bonds6

About tert-butyl 4-[6-bromo-2-(3-carbamoyl-5-morpholin-4-ylanilino)quinazolin-8-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[6-bromo-2-(3-carbamoyl-5-morpholin-4-ylanilino)quinazolin-8-yl]oxypiperidine-1-carboxylate (PubChem CID 59325384) has the molecular formula C29H35BrN6O5 and a molecular weight of 627.54 g/mol. Its IUPAC name is tert-butyl 4-[6-bromo-2-(3-carbamoyl-5-morpholin-4-ylanilino)quinazolin-8-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-bromo-2-(3-carbamoyl-5-morpholin-4-ylanilino)quinazolin-8-yl]oxypiperidine-1-carboxylate
PubChem CID59325384
Molecular FormulaC29H35BrN6O5
Molecular Weight627.54 g/mol
Exact Mass626.19
IUPAC Nametert-butyl 4-[6-bromo-2-(3-carbamoyl-5-morpholin-4-ylanilino)quinazolin-8-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(Br)cc3cnc(Nc4cc(C(N)=O)cc(N5CCOCC5)c4)nc23)CC1
InChIInChI=1S/C29H35BrN6O5/c1-29(2,3)41-28(38)36-6-4-23(5-7-36)40-24-15-20(30)12-19-17-32-27(34-25(19)24)33-21-13-18(26(31)37)14-22(16-21)35-8-10-39-11-9-35/h12-17,23H,4-11H2,1-3H3,(H2,31,37)(H,32,33,34)
InChIKeyDLZCIFAUNPFBPM-UHFFFAOYSA-N
XLogP4.85
TPSA132.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.54
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-bromo-2-(3-carbamoyl-5-morpholin-4-ylanilino)quinazolin-8-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-bromo-2-(3-carbamoyl-5-morpholin-4-ylanilino)quinazolin-8-yl]oxypiperidine-1-carboxylate (CID 59325384) is tert-butyl 4-[6-bromo-2-(3-carbamoyl-5-morpholin-4-ylanilino)quinazolin-8-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-bromo-2-(3-carbamoyl-5-morpholin-4-ylanilino)quinazolin-8-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-bromo-2-(3-carbamoyl-5-morpholin-4-ylanilino)quinazolin-8-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(Br)cc3cnc(Nc4cc(C(N)=O)cc(N5CCOCC5)c4)nc23)CC1.
What is the InChIKey of tert-butyl 4-[6-bromo-2-(3-carbamoyl-5-morpholin-4-ylanilino)quinazolin-8-yl]oxypiperidine-1-carboxylate?
The InChIKey is DLZCIFAUNPFBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN6O5/c1-29(2,3)41-28(38)36-6-4-23(5-7-36)40-24-15-20(30)12-19-17-32-27(34-25(19)24)33-21-13-18(26(31)37)14-22(16-21)35-8-10-39-11-9-35/h12-17,23H,4-11H2,1-3H3,(H2,31,37)(H,32,33,34).
What are the key properties of tert-butyl 4-[6-bromo-2-(3-carbamoyl-5-morpholin-4-ylanilino)quinazolin-8-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[6-bromo-2-(3-carbamoyl-5-morpholin-4-ylanilino)quinazolin-8-yl]oxypiperidine-1-carboxylate has a molecular weight of 627.54 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-bromo-2-(3-carbamoyl-5-morpholin-4-ylanilino)quinazolin-8-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 59325384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).