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

C31H33N7O4 — CID 142498249

IUPAC[(2S)-1-[7-(3-aminophenyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(-c5cccc(N)c5)cc4n3)c2)cc(OC)c1OC
InChIInChI=1S/C31H33N7O4/c1-40-26-14-23(15-27(41-2)29(26)42-3)37-16-28(33-18-37)35-31-34-25-13-20(19-6-4-7-21(32)12-19)9-10-24(25)30(36-31)38-11-5-8-22(38)17-39/h4,6-7,9-10,12-16,18,22,39H,5,8,11,17,32H2,1-3H3,(H,34,35,36)/t22-/m0/s1
InChIKeyIVUXOSJUVDFATQ-QFIPXVFZSA-N
MW567.65 g/mol
LogP4.80
Rot. Bonds9

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

[(2S)-1-[7-(3-aminophenyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498249) has the molecular formula C31H33N7O4 and a molecular weight of 567.65 g/mol. Its IUPAC name is [(2S)-1-[7-(3-aminophenyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[7-(3-aminophenyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID142498249
Molecular FormulaC31H33N7O4
Molecular Weight567.65 g/mol
Exact Mass567.26
IUPAC Name[(2S)-1-[7-(3-aminophenyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(-c5cccc(N)c5)cc4n3)c2)cc(OC)c1OC
InChIInChI=1S/C31H33N7O4/c1-40-26-14-23(15-27(41-2)29(26)42-3)37-16-28(33-18-37)35-31-34-25-13-20(19-6-4-7-21(32)12-19)9-10-24(25)30(36-31)38-11-5-8-22(38)17-39/h4,6-7,9-10,12-16,18,22,39H,5,8,11,17,32H2,1-3H3,(H,34,35,36)/t22-/m0/s1
InChIKeyIVUXOSJUVDFATQ-QFIPXVFZSA-N
XLogP4.80
TPSA132.81 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-(3-aminophenyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[7-(3-aminophenyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol (CID 142498249) is [(2S)-1-[7-(3-aminophenyl)-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-[7-(3-aminophenyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[7-(3-aminophenyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4ccc(-c5cccc(N)c5)cc4n3)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[7-(3-aminophenyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is IVUXOSJUVDFATQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H33N7O4/c1-40-26-14-23(15-27(41-2)29(26)42-3)37-16-28(33-18-37)35-31-34-25-13-20(19-6-4-7-21(32)12-19)9-10-24(25)30(36-31)38-11-5-8-22(38)17-39/h4,6-7,9-10,12-16,18,22,39H,5,8,11,17,32H2,1-3H3,(H,34,35,36)/t22-/m0/s1.
What are the key properties of [(2S)-1-[7-(3-aminophenyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[7-(3-aminophenyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 567.65 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[7-(3-aminophenyl)-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).