1-tert-butyl-3-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]urea

C22H29FN8O2S — CID 146427542

About 1-tert-butyl-3-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]urea

1-tert-butyl-3-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]urea (PubChem CID 146427542) has the molecular formula C22H29FN8O2S and a molecular weight of 488.59 g/mol. Its IUPAC name is 1-tert-butyl-3-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]urea
• PubChem CID: 146427542
• Molecular Formula: C22H29FN8O2S
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.21
• IUPAC Name: 1-tert-butyl-3-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]urea
• SMILES: Cc1nc2nc(N[C@@H](C)c3cncc(F)c3)nc(C(O)N3CC(NC(=O)NC(C)(C)C)C3)c2s1
• InChI: InChI=1S/C22H29FN8O2S/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/h6-8,11,15,19,32H,9-10H2,1-5H3,(H,25,28,29)(H2,27,30,33)/t11-,19?/m0/s1
• InChIKey: XSHPMYITUMYEIS-IFGYVTRGSA-N
• XLogP: 2.87
• TPSA: 128.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]urea?

The IUPAC name of 1-tert-butyl-3-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]urea (CID 146427542) is 1-tert-butyl-3-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]urea.

What is the SMILES notation for 1-tert-butyl-3-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]urea?

The canonical SMILES for 1-tert-butyl-3-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]urea is Cc1nc2nc(N[C@@H](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-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]urea?

The InChIKey is XSHPMYITUMYEIS-IFGYVTRGSA-N. The full InChI is InChI=1S/C22H29FN8O2S/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/h6-8,11,15,19,32H,9-10H2,1-5H3,(H,25,28,29)(H2,27,30,33)/t11-,19?/m0/s1.

What are the key properties of 1-tert-butyl-3-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]urea?

1-tert-butyl-3-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]urea has a molecular weight of 488.59 g/mol, XLogP of 2.87, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[1-[[5-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]-hydroxymethyl]azetidin-3-yl]urea is sourced from PubChem (CID 146427542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).