3-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]propane-1,2-diol

C19H17BrN4O2 — CID 5328286

IUPAC3-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]propane-1,2-diol
SMILESOCC(O)Cn1ccc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIInChI=1S/C19H17BrN4O2/c20-13-2-1-3-14(7-13)23-19-16-6-12-4-5-24(9-15(26)10-25)18(12)8-17(16)21-11-22-19/h1-8,11,15,25-26H,9-10H2,(H,21,22,23)
InChIKeyVBSAGPWININOEH-UHFFFAOYSA-N
MW413.28 g/mol
LogP3.44
Rot. Bonds5

About 3-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]propane-1,2-diol

3-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]propane-1,2-diol (PubChem CID 5328286) has the molecular formula C19H17BrN4O2 and a molecular weight of 413.28 g/mol. Its IUPAC name is 3-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]propane-1,2-diol
PubChem CID5328286
Molecular FormulaC19H17BrN4O2
Molecular Weight413.28 g/mol
Exact Mass412.05
IUPAC Name3-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]propane-1,2-diol
SMILESOCC(O)Cn1ccc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIInChI=1S/C19H17BrN4O2/c20-13-2-1-3-14(7-13)23-19-16-6-12-4-5-24(9-15(26)10-25)18(12)8-17(16)21-11-22-19/h1-8,11,15,25-26H,9-10H2,(H,21,22,23)
InChIKeyVBSAGPWININOEH-UHFFFAOYSA-N
XLogP3.44
TPSA83.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]propane-1,2-diol?
The IUPAC name of 3-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]propane-1,2-diol (CID 5328286) is 3-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]propane-1,2-diol is OCC(O)Cn1ccc2cc3c(Nc4cccc(Br)c4)ncnc3cc21.
What is the InChIKey of 3-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]propane-1,2-diol?
The InChIKey is VBSAGPWININOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O2/c20-13-2-1-3-14(7-13)23-19-16-6-12-4-5-24(9-15(26)10-25)18(12)8-17(16)21-11-22-19/h1-8,11,15,25-26H,9-10H2,(H,21,22,23).
What are the key properties of 3-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]propane-1,2-diol?
3-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]propane-1,2-diol has a molecular weight of 413.28 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-bromoanilino)pyrrolo[3,2-g]quinazolin-8-yl]propane-1,2-diol is sourced from PubChem (CID 5328286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).