1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone

C23H22N6O3S — CID 147058090

IUPAC1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone
SMILESCc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)c4ccoc4)C3)c2s1
InChIInChI=1S/C23H22N6O3S/c1-13(16-4-3-6-24-9-16)25-23-27-19(20-21(28-23)26-14(2)33-20)22(31)29-10-15(11-29)8-18(30)17-5-7-32-12-17/h3-7,9,12-13,15H,8,10-11H2,1-2H3,(H,25,27,28)/t13-/m0/s1
InChIKeyBCQGTIWLMCKKAY-ZDUSSCGKSA-N
MW462.54 g/mol
LogP3.90
Rot. Bonds7

About 1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone

1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone (PubChem CID 147058090) has the molecular formula C23H22N6O3S and a molecular weight of 462.54 g/mol. Its IUPAC name is 1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone.

Molecular Properties

Compound Name1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone
PubChem CID147058090
Molecular FormulaC23H22N6O3S
Molecular Weight462.54 g/mol
Exact Mass462.15
IUPAC Name1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone
SMILESCc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)c4ccoc4)C3)c2s1
InChIInChI=1S/C23H22N6O3S/c1-13(16-4-3-6-24-9-16)25-23-27-19(20-21(28-23)26-14(2)33-20)22(31)29-10-15(11-29)8-18(30)17-5-7-32-12-17/h3-7,9,12-13,15H,8,10-11H2,1-2H3,(H,25,27,28)/t13-/m0/s1
InChIKeyBCQGTIWLMCKKAY-ZDUSSCGKSA-N
XLogP3.90
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone?
The IUPAC name of 1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone (CID 147058090) is 1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone.
What is the SMILES notation for 1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone?
The canonical SMILES for 1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone is Cc1nc2nc(N[C@@H](C)c3cccnc3)nc(C(=O)N3CC(CC(=O)c4ccoc4)C3)c2s1.
What is the InChIKey of 1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone?
The InChIKey is BCQGTIWLMCKKAY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H22N6O3S/c1-13(16-4-3-6-24-9-16)25-23-27-19(20-21(28-23)26-14(2)33-20)22(31)29-10-15(11-29)8-18(30)17-5-7-32-12-17/h3-7,9,12-13,15H,8,10-11H2,1-2H3,(H,25,27,28)/t13-/m0/s1.
What are the key properties of 1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone?
1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone has a molecular weight of 462.54 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-3-yl)-2-[1-[2-methyl-5-[[(1S)-1-pyridin-3-ylethyl]amino]-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]ethanone is sourced from PubChem (CID 147058090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).