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

C28H34N6O5 — CID 137363635

IUPAC[(2S)-1-[7-propan-2-yloxy-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(OC(C)C)ccc34)c2)cc(OC)c1OC
InChIInChI=1S/C28H34N6O5/c1-17(2)39-20-8-9-21-22(13-20)30-28(34-10-6-7-18(34)15-35)32-27(21)31-25-14-33(16-29-25)19-11-23(36-3)26(38-5)24(12-19)37-4/h8-9,11-14,16-18,35H,6-7,10,15H2,1-5H3,(H,30,31,32)/t18-/m0/s1
InChIKeySLRSENNRYOYCGM-SFHVURJKSA-N
MW534.62 g/mol
LogP4.33
Rot. Bonds10

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

[(2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 137363635) has the molecular formula C28H34N6O5 and a molecular weight of 534.62 g/mol. Its IUPAC name is [(2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID137363635
Molecular FormulaC28H34N6O5
Molecular Weight534.62 g/mol
Exact Mass534.26
IUPAC Name[(2S)-1-[7-propan-2-yloxy-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(OC(C)C)ccc34)c2)cc(OC)c1OC
InChIInChI=1S/C28H34N6O5/c1-17(2)39-20-8-9-21-22(13-20)30-28(34-10-6-7-18(34)15-35)32-27(21)31-25-14-33(16-29-25)19-11-23(36-3)26(38-5)24(12-19)37-4/h8-9,11-14,16-18,35H,6-7,10,15H2,1-5H3,(H,30,31,32)/t18-/m0/s1
InChIKeySLRSENNRYOYCGM-SFHVURJKSA-N
XLogP4.33
TPSA116.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol (CID 137363635) is [(2S)-1-[7-propan-2-yloxy-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-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[7-propan-2-yloxy-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(OC(C)C)ccc34)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is SLRSENNRYOYCGM-SFHVURJKSA-N. The full InChI is InChI=1S/C28H34N6O5/c1-17(2)39-20-8-9-21-22(13-20)30-28(34-10-6-7-18(34)15-35)32-27(21)31-25-14-33(16-29-25)19-11-23(36-3)26(38-5)24(12-19)37-4/h8-9,11-14,16-18,35H,6-7,10,15H2,1-5H3,(H,30,31,32)/t18-/m0/s1.
What are the key properties of [(2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 534.62 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 137363635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).