4-[2-[[(8R)-8-(cyclobutylmethyl)-2-(5-fluoro-3-pyridinyl)-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-(3-fluorophenyl)phenol

C31H28F2N6OS — CID 166825629

IUPAC4-[2-[[(8R)-8-(cyclobutylmethyl)-2-(5-fluoro-3-pyridinyl)-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-(3-fluorophenyl)phenol
SMILESOc1ccc(CCNc2nc(-c3cncc(F)c3)nc3c2nc2n3[C@H](CC3CCC3)CS2)cc1-c1cccc(F)c1
InChIInChI=1S/C31H28F2N6OS/c32-22-6-2-5-20(13-22)25-12-19(7-8-26(25)40)9-10-35-29-27-30(38-28(37-29)21-14-23(33)16-34-15-21)39-24(11-18-3-1-4-18)17-41-31(39)36-27/h2,5-8,12-16,18,24,40H,1,3-4,9-11,17H2,(H,35,37,38)/t24-/m1/s1
InChIKeyJWUYGBOGBWNFNB-XMMPIXPASA-N
MW570.67 g/mol
LogP7.03
Rot. Bonds8

About 4-[2-[[(8R)-8-(cyclobutylmethyl)-2-(5-fluoro-3-pyridinyl)-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-(3-fluorophenyl)phenol

4-[2-[[(8R)-8-(cyclobutylmethyl)-2-(5-fluoro-3-pyridinyl)-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-(3-fluorophenyl)phenol (PubChem CID 166825629) has the molecular formula C31H28F2N6OS and a molecular weight of 570.67 g/mol. Its IUPAC name is 4-[2-[[(8R)-8-(cyclobutylmethyl)-2-(5-fluoro-3-pyridinyl)-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-(3-fluorophenyl)phenol.

Molecular Properties

Compound Name4-[2-[[(8R)-8-(cyclobutylmethyl)-2-(5-fluoro-3-pyridinyl)-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-(3-fluorophenyl)phenol
PubChem CID166825629
Molecular FormulaC31H28F2N6OS
Molecular Weight570.67 g/mol
Exact Mass570.20
IUPAC Name4-[2-[[(8R)-8-(cyclobutylmethyl)-2-(5-fluoro-3-pyridinyl)-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-(3-fluorophenyl)phenol
SMILESOc1ccc(CCNc2nc(-c3cncc(F)c3)nc3c2nc2n3[C@H](CC3CCC3)CS2)cc1-c1cccc(F)c1
InChIInChI=1S/C31H28F2N6OS/c32-22-6-2-5-20(13-22)25-12-19(7-8-26(25)40)9-10-35-29-27-30(38-28(37-29)21-14-23(33)16-34-15-21)39-24(11-18-3-1-4-18)17-41-31(39)36-27/h2,5-8,12-16,18,24,40H,1,3-4,9-11,17H2,(H,35,37,38)/t24-/m1/s1
InChIKeyJWUYGBOGBWNFNB-XMMPIXPASA-N
XLogP7.03
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[(8R)-8-(cyclobutylmethyl)-2-(5-fluoro-3-pyridinyl)-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-(3-fluorophenyl)phenol with MolForge

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Related Compounds

2-(3-fluorophenyl)-4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol
CID 162474531
4-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-phenylphenol
CID 150615299
5-[5-[2-[[(8R)-2-(5-fluoro-3-pyridinyl)-8-methyl-7,8-dihydropurino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]pyridine-3-carbonitrile
CID 162474582
3-[5-[2-[[(8R)-2,8-dimethyl-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-hydroxyphenyl]benzonitrile
CID 166825703
3-[2-[[2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]phenol
CID 162474608
4-[2-[[2-(5-fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
CID 46215177
2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-8,8-dimethyl-7H-purino[8,9-b][1,3]thiazol-4-amine
CID 162474601
N-[2-(4-fluorophenyl)ethyl]-2-(5-fluoro-3-pyridinyl)-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-amine
CID 162474670
3-[5-[2-[[8,8-dimethyl-2-(5-methyl-3-pyridinyl)-7H-purino[8,9-b][1,3]oxazol-4-yl]amino]ethyl]-2-hydroxyphenyl]-4-fluorobenzonitrile
CID 162474606
5-[2-[[2-(5-fluoro-3-pyridinyl)-9-prop-1-en-2-ylpurin-6-yl]amino]ethyl]-1H-pyridin-2-one
CID 59408947
2-methyl-4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenol
CID 59408945
4-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]-2-pyridin-3-ylphenol
CID 150914371

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(8R)-8-(cyclobutylmethyl)-2-(5-fluoro-3-pyridinyl)-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-(3-fluorophenyl)phenol?
The IUPAC name of 4-[2-[[(8R)-8-(cyclobutylmethyl)-2-(5-fluoro-3-pyridinyl)-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-(3-fluorophenyl)phenol (CID 166825629) is 4-[2-[[(8R)-8-(cyclobutylmethyl)-2-(5-fluoro-3-pyridinyl)-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-(3-fluorophenyl)phenol.
What is the SMILES notation for 4-[2-[[(8R)-8-(cyclobutylmethyl)-2-(5-fluoro-3-pyridinyl)-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-(3-fluorophenyl)phenol?
The canonical SMILES for 4-[2-[[(8R)-8-(cyclobutylmethyl)-2-(5-fluoro-3-pyridinyl)-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-(3-fluorophenyl)phenol is Oc1ccc(CCNc2nc(-c3cncc(F)c3)nc3c2nc2n3[C@H](CC3CCC3)CS2)cc1-c1cccc(F)c1.
What is the InChIKey of 4-[2-[[(8R)-8-(cyclobutylmethyl)-2-(5-fluoro-3-pyridinyl)-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-(3-fluorophenyl)phenol?
The InChIKey is JWUYGBOGBWNFNB-XMMPIXPASA-N. The full InChI is InChI=1S/C31H28F2N6OS/c32-22-6-2-5-20(13-22)25-12-19(7-8-26(25)40)9-10-35-29-27-30(38-28(37-29)21-14-23(33)16-34-15-21)39-24(11-18-3-1-4-18)17-41-31(39)36-27/h2,5-8,12-16,18,24,40H,1,3-4,9-11,17H2,(H,35,37,38)/t24-/m1/s1.
What are the key properties of 4-[2-[[(8R)-8-(cyclobutylmethyl)-2-(5-fluoro-3-pyridinyl)-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-(3-fluorophenyl)phenol?
4-[2-[[(8R)-8-(cyclobutylmethyl)-2-(5-fluoro-3-pyridinyl)-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-(3-fluorophenyl)phenol has a molecular weight of 570.67 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(8R)-8-(cyclobutylmethyl)-2-(5-fluoro-3-pyridinyl)-7,8-dihydropurino[8,9-b][1,3]thiazol-4-yl]amino]ethyl]-2-(3-fluorophenyl)phenol is sourced from PubChem (CID 166825629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).