[(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol

C25H27BrN6O4 — CID 142497947

IUPAC[(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4cc(Br)ccc34)c2)cc(OC)c1OC
InChIInChI=1S/C25H27BrN6O4/c1-34-20-10-17(11-21(35-2)23(20)36-3)31-12-22(27-14-31)29-24-18-7-6-15(26)9-19(18)28-25(30-24)32-8-4-5-16(32)13-33/h6-7,9-12,14,16,33H,4-5,8,13H2,1-3H3,(H,28,29,30)/t16-/m0/s1
InChIKeyPVIWFSBAJLIEGH-INIZCTEOSA-N
MW555.43 g/mol
LogP4.31
Rot. Bonds8

About [(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 142497947) has the molecular formula C25H27BrN6O4 and a molecular weight of 555.43 g/mol. Its IUPAC name is [(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID142497947
Molecular FormulaC25H27BrN6O4
Molecular Weight555.43 g/mol
Exact Mass554.13
IUPAC Name[(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4cc(Br)ccc34)c2)cc(OC)c1OC
InChIInChI=1S/C25H27BrN6O4/c1-34-20-10-17(11-21(35-2)23(20)36-3)31-12-22(27-14-31)29-24-18-7-6-15(26)9-19(18)28-25(30-24)32-8-4-5-16(32)13-33/h6-7,9-12,14,16,33H,4-5,8,13H2,1-3H3,(H,28,29,30)/t16-/m0/s1
InChIKeyPVIWFSBAJLIEGH-INIZCTEOSA-N
XLogP4.31
TPSA106.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.43
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol (CID 142497947) is [(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4cc(Br)ccc34)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is PVIWFSBAJLIEGH-INIZCTEOSA-N. The full InChI is InChI=1S/C25H27BrN6O4/c1-34-20-10-17(11-21(35-2)23(20)36-3)31-12-22(27-14-31)29-24-18-7-6-15(26)9-19(18)28-25(30-24)32-8-4-5-16(32)13-33/h6-7,9-12,14,16,33H,4-5,8,13H2,1-3H3,(H,28,29,30)/t16-/m0/s1.
What are the key properties of [(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 555.43 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-bromo-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142497947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).