[3-[[5-[[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazine-1-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]azetidin-1-yl] tert-butyl carbonate

C25H33N9O5S — CID 122444013

About [3-[[5-[[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazine-1-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]azetidin-1-yl] tert-butyl carbonate

[3-[[5-[[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazine-1-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]azetidin-1-yl] tert-butyl carbonate (PubChem CID 122444013) has the molecular formula C25H33N9O5S and a molecular weight of 571.66 g/mol. Its IUPAC name is [3-[[5-[[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazine-1-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]azetidin-1-yl] tert-butyl carbonate.

Molecular Properties

• Compound Name: [3-[[5-[[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazine-1-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]azetidin-1-yl] tert-butyl carbonate
• PubChem CID: 122444013
• Molecular Formula: C25H33N9O5S
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.23
• IUPAC Name: [3-[[5-[[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazine-1-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]azetidin-1-yl] tert-butyl carbonate
• SMILES: Cc1cc(OC2CN(OC(=O)OC(C)(C)C)C2)ncc1NC(=O)N1CCN(c2nc(N)nc3scnc23)[C@@H](C)C1
• InChI: InChI=1S/C25H33N9O5S/c1-14-8-18(37-16-11-33(12-16)39-24(36)38-25(3,4)5)27-9-17(14)29-23(35)32-6-7-34(15(2)10-32)20-19-21(40-13-28-19)31-22(26)30-20/h8-9,13,15-16H,6-7,10-12H2,1-5H3,(H,29,35)(H2,26,30,31)/t15-/m0/s1
• InChIKey: QQTPVJVUIWYRSZ-HNNXBMFYSA-N
• XLogP: 3.04
• TPSA: 161.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazine-1-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]azetidin-1-yl] tert-butyl carbonate?

The IUPAC name of [3-[[5-[[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazine-1-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]azetidin-1-yl] tert-butyl carbonate (CID 122444013) is [3-[[5-[[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazine-1-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]azetidin-1-yl] tert-butyl carbonate.

What is the SMILES notation for [3-[[5-[[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazine-1-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]azetidin-1-yl] tert-butyl carbonate?

The canonical SMILES for [3-[[5-[[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazine-1-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]azetidin-1-yl] tert-butyl carbonate is Cc1cc(OC2CN(OC(=O)OC(C)(C)C)C2)ncc1NC(=O)N1CCN(c2nc(N)nc3scnc23)[C@@H](C)C1.

What is the InChIKey of [3-[[5-[[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazine-1-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]azetidin-1-yl] tert-butyl carbonate?

The InChIKey is QQTPVJVUIWYRSZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H33N9O5S/c1-14-8-18(37-16-11-33(12-16)39-24(36)38-25(3,4)5)27-9-17(14)29-23(35)32-6-7-34(15(2)10-32)20-19-21(40-13-28-19)31-22(26)30-20/h8-9,13,15-16H,6-7,10-12H2,1-5H3,(H,29,35)(H2,26,30,31)/t15-/m0/s1.

What are the key properties of [3-[[5-[[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazine-1-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]azetidin-1-yl] tert-butyl carbonate?

[3-[[5-[[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazine-1-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]azetidin-1-yl] tert-butyl carbonate has a molecular weight of 571.66 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-[[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazine-1-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]azetidin-1-yl] tert-butyl carbonate is sourced from PubChem (CID 122444013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).