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

C25H27FN6O4 — CID 142498632

IUPAC[(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4cccc(F)c34)c2)cc(OC)c1OC
InChIInChI=1S/C25H27FN6O4/c1-34-19-10-16(11-20(35-2)23(19)36-3)31-12-21(27-14-31)29-24-22-17(26)7-4-8-18(22)28-25(30-24)32-9-5-6-15(32)13-33/h4,7-8,10-12,14-15,33H,5-6,9,13H2,1-3H3,(H,28,29,30)/t15-/m0/s1
InChIKeyJFCAGZLMJZUKCB-HNNXBMFYSA-N
MW494.53 g/mol
LogP3.69
Rot. Bonds8

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

[(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498632) has the molecular formula C25H27FN6O4 and a molecular weight of 494.53 g/mol. Its IUPAC name is [(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID142498632
Molecular FormulaC25H27FN6O4
Molecular Weight494.53 g/mol
Exact Mass494.21
IUPAC Name[(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cc(-n2cnc(Nc3nc(N4CCC[C@H]4CO)nc4cccc(F)c34)c2)cc(OC)c1OC
InChIInChI=1S/C25H27FN6O4/c1-34-19-10-16(11-20(35-2)23(19)36-3)31-12-21(27-14-31)29-24-22-17(26)7-4-8-18(22)28-25(30-24)32-9-5-6-15(32)13-33/h4,7-8,10-12,14-15,33H,5-6,9,13H2,1-3H3,(H,28,29,30)/t15-/m0/s1
InChIKeyJFCAGZLMJZUKCB-HNNXBMFYSA-N
XLogP3.69
TPSA106.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-Aminopyrazole quinazoline, 5
CID 11330284
4-Aminopyrazole quinazoline, 3
CID 25138093
Anilinoquinazoline deriv. 27
CID 5329025
6-(quinolin-4-yloxy)-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine
CID 24879463
7-(1H-indol-2-yl)-5-methyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 135545443
N4-quinolin-3-yl-N2-(3,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 10109869
N4-(quinolin-6-yl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 10135786
N4-Quinolin-3-yl-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 10179293
N2-(3,4-dimethoxyphenyl)-N4-(quinolin-3-yl)pyrimidine-2,4-diamine
CID 10270679
7-m-tolyl-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 11257798
7-(pyridin-3-yl)-N-(3,4,5-trimethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 11948631
(3-Chloro-4-fluoro-phenyl)-[6-(2-imidazol-1-yl-ethoxy)-7-methoxy-quinazolin-4-yl]-amine
CID 19077506

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol (CID 142498632) is [(2S)-1-[5-fluoro-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-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[5-fluoro-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)nc4cccc(F)c34)c2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is JFCAGZLMJZUKCB-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H27FN6O4/c1-34-19-10-16(11-20(35-2)23(19)36-3)31-12-21(27-14-31)29-24-22-17(26)7-4-8-18(22)28-25(30-24)32-9-5-6-15(32)13-33/h4,7-8,10-12,14-15,33H,5-6,9,13H2,1-3H3,(H,28,29,30)/t15-/m0/s1.
What are the key properties of [(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 494.53 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[5-fluoro-4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]quinazolin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).