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

C22H27FN8O2S — CID 146418544

IUPAC1-tert-butyl-3-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea
SMILESCc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CC(NC(=O)NC(C)(C)C)C3)c2s1
InChIInChI=1S/C22H27FN8O2S/c1-11(13-6-14(23)8-24-7-13)25-20-28-16(17-18(29-20)26-12(2)34-17)19(32)31-9-15(10-31)27-21(33)30-22(3,4)5/h6-8,11,15H,9-10H2,1-5H3,(H,25,28,29)(H2,27,30,33)
InChIKeyOJEPKJXWTFTUMP-UHFFFAOYSA-N
MW486.58 g/mol
LogP3.02
Rot. Bonds5

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

1-tert-butyl-3-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea (PubChem CID 146418544) has the molecular formula C22H27FN8O2S and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-tert-butyl-3-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea
PubChem CID146418544
Molecular FormulaC22H27FN8O2S
Molecular Weight486.58 g/mol
Exact Mass486.20
IUPAC Name1-tert-butyl-3-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea
SMILESCc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CC(NC(=O)NC(C)(C)C)C3)c2s1
InChIInChI=1S/C22H27FN8O2S/c1-11(13-6-14(23)8-24-7-13)25-20-28-16(17-18(29-20)26-12(2)34-17)19(32)31-9-15(10-31)27-21(33)30-22(3,4)5/h6-8,11,15H,9-10H2,1-5H3,(H,25,28,29)(H2,27,30,33)
InChIKeyOJEPKJXWTFTUMP-UHFFFAOYSA-N
XLogP3.02
TPSA125.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-tert-butyl-3-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea?
The IUPAC name of 1-tert-butyl-3-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea (CID 146418544) is 1-tert-butyl-3-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea is Cc1nc2nc(NC(C)c3cncc(F)c3)nc(C(=O)N3CC(NC(=O)NC(C)(C)C)C3)c2s1.
What is the InChIKey of 1-tert-butyl-3-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea?
The InChIKey is OJEPKJXWTFTUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN8O2S/c1-11(13-6-14(23)8-24-7-13)25-20-28-16(17-18(29-20)26-12(2)34-17)19(32)31-9-15(10-31)27-21(33)30-22(3,4)5/h6-8,11,15H,9-10H2,1-5H3,(H,25,28,29)(H2,27,30,33).
What are the key properties of 1-tert-butyl-3-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea?
1-tert-butyl-3-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea has a molecular weight of 486.58 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[1-[5-[1-(5-fluoro-3-pyridinyl)ethylamino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine-7-carbonyl]azetidin-3-yl]urea is sourced from PubChem (CID 146418544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).