[(2S)-1-[4-[[1-(4-fluorophenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol

C20H19FN6OS — CID 142498286

IUPAC[(2S)-1-[4-[[1-(4-fluorophenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc(F)cc3)cn2)c2sccc2n1
InChIInChI=1S/C20H19FN6OS/c21-13-3-5-14(6-4-13)26-10-17(22-12-26)24-19-18-16(7-9-29-18)23-20(25-19)27-8-1-2-15(27)11-28/h3-7,9-10,12,15,28H,1-2,8,11H2,(H,23,24,25)/t15-/m0/s1
InChIKeyUBWCOACQGFTCAO-HNNXBMFYSA-N
MW410.48 g/mol
LogP3.72
Rot. Bonds5

About [(2S)-1-[4-[[1-(4-fluorophenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[4-[[1-(4-fluorophenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 142498286) has the molecular formula C20H19FN6OS and a molecular weight of 410.48 g/mol. Its IUPAC name is [(2S)-1-[4-[[1-(4-fluorophenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[4-[[1-(4-fluorophenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID142498286
Molecular FormulaC20H19FN6OS
Molecular Weight410.48 g/mol
Exact Mass410.13
IUPAC Name[(2S)-1-[4-[[1-(4-fluorophenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc(F)cc3)cn2)c2sccc2n1
InChIInChI=1S/C20H19FN6OS/c21-13-3-5-14(6-4-13)26-10-17(22-12-26)24-19-18-16(7-9-29-18)23-20(25-19)27-8-1-2-15(27)11-28/h3-7,9-10,12,15,28H,1-2,8,11H2,(H,23,24,25)/t15-/m0/s1
InChIKeyUBWCOACQGFTCAO-HNNXBMFYSA-N
XLogP3.72
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2-{[4-(4-Fluorophenyl)-12-methyl-5-thia-3,7,10,12-tetraazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2(6),3,7,10-pentaen-8-yl]amino}ethyl)amino]ethan-1-ol
CID 25263293
[(2S)-1-[4-(1,3-thiazol-2-yl)thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
CID 44449532
[(2R)-1-[4-(1,3-thiazol-2-yl)thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol
CID 44449533
2-Methoxyethyl-[4-[(5-methylpyrazin-2-yl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amine
CID 46944015
[(2S)-1-(2-anilino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)pyrrolidin-2-yl]methanol
CID 127044855
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
CID 145975408
(4S)-3-[2-[[(1R)-1-[1-(4-fluorophenyl)imidazol-4-yl]ethyl]amino]thieno[3,2-d]pyrimidin-4-yl]-4-[(1S)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 155520615
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
CID 45100450
US9096589, 2-{2-[1-(2-Methoxy-ethyl)-4-thiophen-2-yl-1H-imidazol-2-yl]-ethyl}-5,7-dimethyl-imidazo[1,2-a]pyrimidine
CID 53251625
US9096589, (S)-2-{2-[2-(5,7-Dimethyl-imidazo[1,2-a]pyrimidin-2-yl)-ethyl]-4-thiophen-2-yl-imidazol-1-yl}-propan-1-ol
CID 67257011
US9096589, 1-{2-[2-(5,7-Dimethyl-imidazo[1,2-a]pyrimidin-2-yl)-ethyl]-4-thiophen-2-yl-imidazol-1-yl}-3-fluoro-propan-2-ol
CID 67259225
US9777017, Example 64
CID 73775081

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[[1-(4-fluorophenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[4-[[1-(4-fluorophenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol (CID 142498286) is [(2S)-1-[4-[[1-(4-fluorophenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[4-[[1-(4-fluorophenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[4-[[1-(4-fluorophenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1c1nc(Nc2cn(-c3ccc(F)cc3)cn2)c2sccc2n1.
What is the InChIKey of [(2S)-1-[4-[[1-(4-fluorophenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is UBWCOACQGFTCAO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19FN6OS/c21-13-3-5-14(6-4-13)26-10-17(22-12-26)24-19-18-16(7-9-29-18)23-20(25-19)27-8-1-2-15(27)11-28/h3-7,9-10,12,15,28H,1-2,8,11H2,(H,23,24,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-[4-[[1-(4-fluorophenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[4-[[1-(4-fluorophenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 410.48 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[[1-(4-fluorophenyl)imidazol-4-yl]amino]thieno[3,2-d]pyrimidin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 142498286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).