1-[1-[5-[1-(5-fluoro-1-methyl-2H-pyridin-3-yl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylurea

C25H27FN8O2S — CID 146427545

IUPAC1-[1-[5-[1-(5-fluoro-1-methyl-2H-pyridin-3-yl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylurea
SMILESCc1nc2nc(NC(C)C3=CC(F)=CN(C)C3)nc(C(=O)N3CC(NC(=O)Nc4ccccc4)C3)c2s1
InChIInChI=1S/C25H27FN8O2S/c1-14(16-9-17(26)11-33(3)10-16)27-24-31-20(21-22(32-24)28-15(2)37-21)23(35)34-12-19(13-34)30-25(36)29-18-7-5-4-6-8-18/h4-9,11,14,19H,10,12-13H2,1-3H3,(H,27,31,32)(H2,29,30,36)
InChIKeyVDJLTELGJLXGDU-UHFFFAOYSA-N
MW522.61 g/mol
LogP3.52
Rot. Bonds6

About 1-[1-[5-[1-(5-fluoro-1-methyl-2H-pyridin-3-yl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylurea

1-[1-[5-[1-(5-fluoro-1-methyl-2H-pyridin-3-yl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylurea (PubChem CID 146427545) has the molecular formula C25H27FN8O2S and a molecular weight of 522.61 g/mol. Its IUPAC name is 1-[1-[5-[1-(5-fluoro-1-methyl-2H-pyridin-3-yl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[1-[5-[1-(5-fluoro-1-methyl-2H-pyridin-3-yl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylurea
PubChem CID146427545
Molecular FormulaC25H27FN8O2S
Molecular Weight522.61 g/mol
Exact Mass522.20
IUPAC Name1-[1-[5-[1-(5-fluoro-1-methyl-2H-pyridin-3-yl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylurea
SMILESCc1nc2nc(NC(C)C3=CC(F)=CN(C)C3)nc(C(=O)N3CC(NC(=O)Nc4ccccc4)C3)c2s1
InChIInChI=1S/C25H27FN8O2S/c1-14(16-9-17(26)11-33(3)10-16)27-24-31-20(21-22(32-24)28-15(2)37-21)23(35)34-12-19(13-34)30-25(36)29-18-7-5-4-6-8-18/h4-9,11,14,19H,10,12-13H2,1-3H3,(H,27,31,32)(H2,29,30,36)
InChIKeyVDJLTELGJLXGDU-UHFFFAOYSA-N
XLogP3.52
TPSA115.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[1-[5-[1-(5-fluoro-1-methyl-2H-pyridin-3-yl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-[1-(5-fluoro-1-methyl-2H-pyridin-3-yl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylurea?
The IUPAC name of 1-[1-[5-[1-(5-fluoro-1-methyl-2H-pyridin-3-yl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylurea (CID 146427545) is 1-[1-[5-[1-(5-fluoro-1-methyl-2H-pyridin-3-yl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[1-[5-[1-(5-fluoro-1-methyl-2H-pyridin-3-yl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylurea?
The canonical SMILES for 1-[1-[5-[1-(5-fluoro-1-methyl-2H-pyridin-3-yl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylurea is Cc1nc2nc(NC(C)C3=CC(F)=CN(C)C3)nc(C(=O)N3CC(NC(=O)Nc4ccccc4)C3)c2s1.
What is the InChIKey of 1-[1-[5-[1-(5-fluoro-1-methyl-2H-pyridin-3-yl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylurea?
The InChIKey is VDJLTELGJLXGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O2S/c1-14(16-9-17(26)11-33(3)10-16)27-24-31-20(21-22(32-24)28-15(2)37-21)23(35)34-12-19(13-34)30-25(36)29-18-7-5-4-6-8-18/h4-9,11,14,19H,10,12-13H2,1-3H3,(H,27,31,32)(H2,29,30,36).
What are the key properties of 1-[1-[5-[1-(5-fluoro-1-methyl-2H-pyridin-3-yl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylurea?
1-[1-[5-[1-(5-fluoro-1-methyl-2H-pyridin-3-yl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylurea has a molecular weight of 522.61 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-[1-(5-fluoro-1-methyl-2H-pyridin-3-yl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]-3-phenylurea is sourced from PubChem (CID 146427545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).