1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone

C24H26F2N6O2S — CID 158361218

IUPAC1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone
SMILESCc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C4CC(C)(F)C4)C3)c2s1
InChIInChI=1S/C24H26F2N6O2S/c1-12(15-5-17(25)9-27-8-15)28-23-30-19(20-21(31-23)29-13(2)35-20)22(34)32-10-14(11-32)4-18(33)16-6-24(3,26)7-16/h5,8-9,12,14,16H,4,6-7,10-11H2,1-3H3,(H,28,30,31)
InChIKeyRYBZZDGCSNROLG-UHFFFAOYSA-N
MW500.58 g/mol
LogP4.27
Rot. Bonds7

About 1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone

1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone (PubChem CID 158361218) has the molecular formula C24H26F2N6O2S and a molecular weight of 500.58 g/mol. Its IUPAC name is 1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone.

Molecular Properties

Compound Name1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone
PubChem CID158361218
Molecular FormulaC24H26F2N6O2S
Molecular Weight500.58 g/mol
Exact Mass500.18
IUPAC Name1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone
SMILESCc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C4CC(C)(F)C4)C3)c2s1
InChIInChI=1S/C24H26F2N6O2S/c1-12(15-5-17(25)9-27-8-15)28-23-30-19(20-21(31-23)29-13(2)35-20)22(34)32-10-14(11-32)4-18(33)16-6-24(3,26)7-16/h5,8-9,12,14,16H,4,6-7,10-11H2,1-3H3,(H,28,30,31)
InChIKeyRYBZZDGCSNROLG-UHFFFAOYSA-N
XLogP4.27
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(2-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 130341785
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
[(2S,3R)-2-[[(5-ethylpyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 130298672
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 130341610
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(3-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 130341625
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(6-methylpyridin-2-yl)-1,3-thiazol-4-yl]methanone
CID 130341798
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 130341800
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(3-methylpyridin-2-yl)-1,3-thiazol-4-yl]methanone
CID 130341810
[(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
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyridin-2-yl]amino]methyl]piperidin-1-yl]-[2-methyl-5-(5-methylpyridin-2-yl)-1,3-thiazol-4-yl]methanone
CID 130341876

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone?
The IUPAC name of 1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone (CID 158361218) is 1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone.
What is the SMILES notation for 1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone?
The canonical SMILES for 1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone is Cc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)C4CC(C)(F)C4)C3)c2s1.
What is the InChIKey of 1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone?
The InChIKey is RYBZZDGCSNROLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6O2S/c1-12(15-5-17(25)9-27-8-15)28-23-30-19(20-21(31-23)29-13(2)35-20)22(34)32-10-14(11-32)4-18(33)16-6-24(3,26)7-16/h5,8-9,12,14,16H,4,6-7,10-11H2,1-3H3,(H,28,30,31).
What are the key properties of 1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone?
1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone has a molecular weight of 500.58 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-3-methylcyclobutyl)-2-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone is sourced from PubChem (CID 158361218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).