1-(2,5-dimethylfuran-3-yl)-2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]ethanone

C25H24FN5O3S — CID 163521061

IUPAC1-(2,5-dimethylfuran-3-yl)-2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]ethanone
SMILESCc1cc(C(=O)CC2CN(C(=O)c3nc(N[C@@H](C)c4cncc(F)c4)nc4ccsc34)C2)c(C)o1
InChIInChI=1S/C25H24FN5O3S/c1-13-6-19(15(3)34-13)21(32)7-16-11-31(12-16)24(33)22-23-20(4-5-35-23)29-25(30-22)28-14(2)17-8-18(26)10-27-9-17/h4-6,8-10,14,16H,7,11-12H2,1-3H3,(H,28,29,30)/t14-/m0/s1
InChIKeyDKVQDYJQEPJGCD-AWEZNQCLSA-N
MW493.56 g/mol
LogP4.95
Rot. Bonds7

About 1-(2,5-dimethylfuran-3-yl)-2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]ethanone

1-(2,5-dimethylfuran-3-yl)-2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]ethanone (PubChem CID 163521061) has the molecular formula C25H24FN5O3S and a molecular weight of 493.56 g/mol. Its IUPAC name is 1-(2,5-dimethylfuran-3-yl)-2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethylfuran-3-yl)-2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]ethanone
PubChem CID163521061
Molecular FormulaC25H24FN5O3S
Molecular Weight493.56 g/mol
Exact Mass493.16
IUPAC Name1-(2,5-dimethylfuran-3-yl)-2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]ethanone
SMILESCc1cc(C(=O)CC2CN(C(=O)c3nc(N[C@@H](C)c4cncc(F)c4)nc4ccsc34)C2)c(C)o1
InChIInChI=1S/C25H24FN5O3S/c1-13-6-19(15(3)34-13)21(32)7-16-11-31(12-16)24(33)22-23-20(4-5-35-23)29-25(30-22)28-14(2)17-8-18(26)10-27-9-17/h4-6,8-10,14,16H,7,11-12H2,1-3H3,(H,28,29,30)/t14-/m0/s1
InChIKeyDKVQDYJQEPJGCD-AWEZNQCLSA-N
XLogP4.95
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(2,5-dimethylfuran-3-yl)-2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylfuran-3-yl)-2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]ethanone?
The IUPAC name of 1-(2,5-dimethylfuran-3-yl)-2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]ethanone (CID 163521061) is 1-(2,5-dimethylfuran-3-yl)-2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]ethanone.
What is the SMILES notation for 1-(2,5-dimethylfuran-3-yl)-2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]ethanone?
The canonical SMILES for 1-(2,5-dimethylfuran-3-yl)-2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]ethanone is Cc1cc(C(=O)CC2CN(C(=O)c3nc(N[C@@H](C)c4cncc(F)c4)nc4ccsc34)C2)c(C)o1.
What is the InChIKey of 1-(2,5-dimethylfuran-3-yl)-2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]ethanone?
The InChIKey is DKVQDYJQEPJGCD-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H24FN5O3S/c1-13-6-19(15(3)34-13)21(32)7-16-11-31(12-16)24(33)22-23-20(4-5-35-23)29-25(30-22)28-14(2)17-8-18(26)10-27-9-17/h4-6,8-10,14,16H,7,11-12H2,1-3H3,(H,28,29,30)/t14-/m0/s1.
What are the key properties of 1-(2,5-dimethylfuran-3-yl)-2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]ethanone?
1-(2,5-dimethylfuran-3-yl)-2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]ethanone has a molecular weight of 493.56 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylfuran-3-yl)-2-[1-[2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]thieno[3,2-d]pyrimidine-4-carbonyl]azetidin-3-yl]ethanone is sourced from PubChem (CID 163521061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).