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]-1-(furan-3-yl)ethanone

C23H21FN6O3S — CID 159484488

IUPAC2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(furan-3-yl)ethanone
SMILESCc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)c4ccoc4)C3)c2s1
InChIInChI=1S/C23H21FN6O3S/c1-12(16-6-17(24)8-25-7-16)26-23-28-19(20-21(29-23)27-13(2)34-20)22(32)30-9-14(10-30)5-18(31)15-3-4-33-11-15/h3-4,6-8,11-12,14H,5,9-10H2,1-2H3,(H,26,28,29)/t12-/m0/s1
InChIKeyLXKJVASPYBAVDK-LBPRGKRZSA-N
MW480.53 g/mol
LogP4.04
Rot. Bonds7

About 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]-1-(furan-3-yl)ethanone

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]-1-(furan-3-yl)ethanone (PubChem CID 159484488) has the molecular formula C23H21FN6O3S and a molecular weight of 480.53 g/mol. Its IUPAC name is 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]-1-(furan-3-yl)ethanone.

Molecular Properties

Compound Name2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(furan-3-yl)ethanone
PubChem CID159484488
Molecular FormulaC23H21FN6O3S
Molecular Weight480.53 g/mol
Exact Mass480.14
IUPAC Name2-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-1-(furan-3-yl)ethanone
SMILESCc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)c4ccoc4)C3)c2s1
InChIInChI=1S/C23H21FN6O3S/c1-12(16-6-17(24)8-25-7-16)26-23-28-19(20-21(29-23)27-13(2)34-20)22(32)30-9-14(10-30)5-18(31)15-3-4-33-11-15/h3-4,6-8,11-12,14H,5,9-10H2,1-2H3,(H,26,28,29)/t12-/m0/s1
InChIKeyLXKJVASPYBAVDK-LBPRGKRZSA-N
XLogP4.04
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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]-1-(furan-3-yl)ethanone with MolForge

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Related Compounds

N-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]furan-3-carboxamide
CID 137539194
N-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]furan-3-carboxamide
CID 137539504
N-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]-2,5-dimethylfuran-3-carboxamide
CID 137539649
[2-[Amino([1,3]oxazolo[4,5-b]pyridin-2-yl)methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 69282186
N-[1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]-6-methylthieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]furan-3-carboxamide
CID 137538870
N-[1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]-2,5-dimethylfuran-3-carboxamide
CID 137538895
N-[1-[2-[1-(5-fluoro-3-pyridinyl)ethylamino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]furan-3-carboxamide
CID 137539503
N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-methoxybenzamide
CID 146418364
N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-methoxybenzamide
CID 146418365
N-[1-[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]furan-3-carboxamide
CID 146418459
N-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]furan-3-carboxamide
CID 146418461
N-[1-[[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]-3-methoxybenzamide
CID 146427414

Frequently Asked Questions

What is the IUPAC name of 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]-1-(furan-3-yl)ethanone?
The IUPAC name of 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]-1-(furan-3-yl)ethanone (CID 159484488) is 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]-1-(furan-3-yl)ethanone.
What is the SMILES notation for 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]-1-(furan-3-yl)ethanone?
The canonical SMILES for 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]-1-(furan-3-yl)ethanone is Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(=O)N3CC(CC(=O)c4ccoc4)C3)c2s1.
What is the InChIKey of 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]-1-(furan-3-yl)ethanone?
The InChIKey is LXKJVASPYBAVDK-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H21FN6O3S/c1-12(16-6-17(24)8-25-7-16)26-23-28-19(20-21(29-23)27-13(2)34-20)22(32)30-9-14(10-30)5-18(31)15-3-4-33-11-15/h3-4,6-8,11-12,14H,5,9-10H2,1-2H3,(H,26,28,29)/t12-/m0/s1.
What are the key properties of 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]-1-(furan-3-yl)ethanone?
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]-1-(furan-3-yl)ethanone has a molecular weight of 480.53 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-1-(furan-3-yl)ethanone is sourced from PubChem (CID 159484488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).