[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-8-propan-2-yloxyquinazolin-4-yl]pyrrolidin-2-yl]methanol

C28H34N6O3 — CID 167707531

IUPAC[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-8-propan-2-yloxyquinazolin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccc(OC(C)C)c4n3)c2)cc(C)c1C
InChIInChI=1S/C28H34N6O3/c1-17(2)37-23-10-6-9-22-26(23)31-28(32-27(22)34-11-7-8-20(34)15-35)30-25-14-33(16-29-25)21-12-18(3)19(4)24(13-21)36-5/h6,9-10,12-14,16-17,20,35H,7-8,11,15H2,1-5H3,(H,30,31,32)/t20-/m0/s1
InChIKeyYGALNEMRLJQOOT-FQEVSTJZSA-N
MW502.62 g/mol
LogP4.93
Rot. Bonds8

About [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-8-propan-2-yloxyquinazolin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-8-propan-2-yloxyquinazolin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 167707531) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-8-propan-2-yloxyquinazolin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-8-propan-2-yloxyquinazolin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID167707531
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Name[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-8-propan-2-yloxyquinazolin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccc(OC(C)C)c4n3)c2)cc(C)c1C
InChIInChI=1S/C28H34N6O3/c1-17(2)37-23-10-6-9-22-26(23)31-28(32-27(22)34-11-7-8-20(34)15-35)30-25-14-33(16-29-25)21-12-18(3)19(4)24(13-21)36-5/h6,9-10,12-14,16-17,20,35H,7-8,11,15H2,1-5H3,(H,30,31,32)/t20-/m0/s1
InChIKeyYGALNEMRLJQOOT-FQEVSTJZSA-N
XLogP4.93
TPSA97.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-8-propan-2-yloxyquinazolin-4-yl]pyrrolidin-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 167622259
[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 167537526
[(2S)-1-[1-cyclopentyl-6-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 167555058
[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]furo[3,2-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 137363576
[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-7-[[3-(trifluoromethoxy)phenyl]methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 167537088
[(2R)-1-(2-chloroquinazolin-4-yl)pyrrolidin-2-yl]methanol;2,4-dichloroquinazoline;[(2R)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]quinazolin-4-yl]pyrrolidin-2-yl]methanol;[(2S)-pyrrolidin-2-yl]methanol;1-(3,4,5-trimethoxyphenyl)imidazol-4-amine
CID 167552049
N-[3-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-7-yl]phenyl]methanesulfonamide
CID 142498586
[(2S)-1-[2-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 137363818
[1-[7-propan-2-yloxy-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
CID 137363638
[(2S)-1-[1-(3-aminocyclobutyl)-3-methyl-6-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]pyrazolo[5,4-d]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 142498052
[(2S)-1-[2-[[1-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]imidazol-4-yl]amino]quinazolin-5-yl]pyrrolidin-2-yl]methanol
CID 172540681
[(2S)-1-[2-[[1-(3-methoxy-5-methylphenyl)imidazol-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]pyrrolidin-2-yl]methanol
CID 137363242

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-8-propan-2-yloxyquinazolin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-8-propan-2-yloxyquinazolin-4-yl]pyrrolidin-2-yl]methanol (CID 167707531) is [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-8-propan-2-yloxyquinazolin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-8-propan-2-yloxyquinazolin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-8-propan-2-yloxyquinazolin-4-yl]pyrrolidin-2-yl]methanol is COc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)c4cccc(OC(C)C)c4n3)c2)cc(C)c1C.
What is the InChIKey of [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-8-propan-2-yloxyquinazolin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is YGALNEMRLJQOOT-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-17(2)37-23-10-6-9-22-26(23)31-28(32-27(22)34-11-7-8-20(34)15-35)30-25-14-33(16-29-25)21-12-18(3)19(4)24(13-21)36-5/h6,9-10,12-14,16-17,20,35H,7-8,11,15H2,1-5H3,(H,30,31,32)/t20-/m0/s1.
What are the key properties of [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-8-propan-2-yloxyquinazolin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-8-propan-2-yloxyquinazolin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 502.62 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-[[1-(3-methoxy-4,5-dimethylphenyl)imidazol-4-yl]amino]-8-propan-2-yloxyquinazolin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 167707531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).