1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone

C24H25FN6O2S — CID 157089463

IUPAC1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone
SMILESCc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C45CC(C4)C5)C3)c2s1
InChIInChI=1S/C24H25FN6O2S/c1-12(16-4-17(25)9-26-8-16)27-23-29-19(20-21(30-23)28-13(2)34-20)22(33)31-10-14(11-31)3-18(32)24-5-15(6-24)7-24/h4,8-9,12,14-15H,3,5-7,10-11H2,1-2H3,(H,27,29,30)/t12-,15?,24?/m0/s1
InChIKeyJMKVAUDZALBJEI-KBOURIPUSA-N
MW480.57 g/mol
LogP3.93
Rot. Bonds7

About 1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone

1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone (PubChem CID 157089463) has the molecular formula C24H25FN6O2S and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone.

Molecular Properties

Compound Name1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone
PubChem CID157089463
Molecular FormulaC24H25FN6O2S
Molecular Weight480.57 g/mol
Exact Mass480.17
IUPAC Name1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone
SMILESCc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C45CC(C4)C5)C3)c2s1
InChIInChI=1S/C24H25FN6O2S/c1-12(16-4-17(25)9-26-8-16)27-23-29-19(20-21(30-23)28-13(2)34-20)22(33)31-10-14(11-31)3-18(32)24-5-15(6-24)7-24/h4,8-9,12,14-15H,3,5-7,10-11H2,1-2H3,(H,27,29,30)/t12-,15?,24?/m0/s1
InChIKeyJMKVAUDZALBJEI-KBOURIPUSA-N
XLogP3.93
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

4-propan-2-yl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-thiazole-2-carboxamide
CID 90683896
2-cyclobutyl-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-1,3-thiazole-4-carboxamide
CID 90683917
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(5-methylpyridin-2-yl)-1,3-thiazol-4-yl]methanone
CID 130341811
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(5-fluoropyridin-2-yl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 130341812
tert-butyl 3-[2-[[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]amino]ethyl]azetidine-1-carboxylate
CID 137538726
1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]-N-[(2-methylpropan-2-yl)oxy]azetidine-3-carboxamide
CID 137538728
N-[[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]methyl]-N,2,2-trimethylpropanamide
CID 137538730
N-[[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]methyl]-2,2-dimethylpropanamide
CID 137538737
N-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]bicyclo[2.2.2]octane-1-carboxamide
CID 137538814
N-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]-3,3-dimethylcyclobutane-1-carboxamide
CID 137538816
[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-7-methylthieno[3,2-d]pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 137539077
[3-(aminomethyl)azetidin-1-yl]-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidin-4-yl]methanone
CID 137539151

Frequently Asked Questions

What is the IUPAC name of 1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone?
The IUPAC name of 1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone (CID 157089463) is 1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone.
What is the SMILES notation for 1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone?
The canonical SMILES for 1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone is Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C45CC(C4)C5)C3)c2s1.
What is the InChIKey of 1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone?
The InChIKey is JMKVAUDZALBJEI-KBOURIPUSA-N. The full InChI is InChI=1S/C24H25FN6O2S/c1-12(16-4-17(25)9-26-8-16)27-23-29-19(20-21(30-23)28-13(2)34-20)22(33)31-10-14(11-31)3-18(32)24-5-15(6-24)7-24/h4,8-9,12,14-15H,3,5-7,10-11H2,1-2H3,(H,27,29,30)/t12-,15?,24?/m0/s1.
What are the key properties of 1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone?
1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone has a molecular weight of 480.57 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bicyclo[1.1.1]pentanyl)-2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone is sourced from PubChem (CID 157089463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).