[(2S)-1-[6,7-dimethoxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol

C27H32N6O6 — CID 142498122

IUPAC[(2S)-1-[6,7-dimethoxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc2nc(Nc3cn(-c4cc(OC)c(OC)c(OC)c4)cn3)nc(N3CCC[C@H]3CO)c2cc1OC
InChIInChI=1S/C27H32N6O6/c1-35-20-11-18-19(12-21(20)36-2)29-27(31-26(18)33-8-6-7-16(33)14-34)30-24-13-32(15-28-24)17-9-22(37-3)25(39-5)23(10-17)38-4/h9-13,15-16,34H,6-8,14H2,1-5H3,(H,29,30,31)/t16-/m0/s1
InChIKeyMHOZWXRBOQJZQB-INIZCTEOSA-N
MW536.59 g/mol
LogP3.56
Rot. Bonds10

About [(2S)-1-[6,7-dimethoxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[6,7-dimethoxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498122) has the molecular formula C27H32N6O6 and a molecular weight of 536.59 g/mol. Its IUPAC name is [(2S)-1-[6,7-dimethoxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[6,7-dimethoxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID142498122
Molecular FormulaC27H32N6O6
Molecular Weight536.59 g/mol
Exact Mass536.24
IUPAC Name[(2S)-1-[6,7-dimethoxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc2nc(Nc3cn(-c4cc(OC)c(OC)c(OC)c4)cn3)nc(N3CCC[C@H]3CO)c2cc1OC
InChIInChI=1S/C27H32N6O6/c1-35-20-11-18-19(12-21(20)36-2)29-27(31-26(18)33-8-6-7-16(33)14-34)30-24-13-32(15-28-24)17-9-22(37-3)25(39-5)23(10-17)38-4/h9-13,15-16,34H,6-8,14H2,1-5H3,(H,29,30,31)/t16-/m0/s1
InChIKeyMHOZWXRBOQJZQB-INIZCTEOSA-N
XLogP3.56
TPSA125.25 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[6,7-dimethoxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[6,7-dimethoxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol (CID 142498122) is [(2S)-1-[6,7-dimethoxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[6,7-dimethoxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[6,7-dimethoxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol is COc1cc2nc(Nc3cn(-c4cc(OC)c(OC)c(OC)c4)cn3)nc(N3CCC[C@H]3CO)c2cc1OC.
What is the InChIKey of [(2S)-1-[6,7-dimethoxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is MHOZWXRBOQJZQB-INIZCTEOSA-N. The full InChI is InChI=1S/C27H32N6O6/c1-35-20-11-18-19(12-21(20)36-2)29-27(31-26(18)33-8-6-7-16(33)14-34)30-24-13-32(15-28-24)17-9-22(37-3)25(39-5)23(10-17)38-4/h9-13,15-16,34H,6-8,14H2,1-5H3,(H,29,30,31)/t16-/m0/s1.
What are the key properties of [(2S)-1-[6,7-dimethoxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[6,7-dimethoxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 536.59 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[6,7-dimethoxy-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).