1-[3-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea

C27H26N8O3S — CID 91754977

About 1-[3-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea

1-[3-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea (PubChem CID 91754977) has the molecular formula C27H26N8O3S and a molecular weight of 542.63 g/mol. Its IUPAC name is 1-[3-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea
• PubChem CID: 91754977
• Molecular Formula: C27H26N8O3S
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.18
• IUPAC Name: 1-[3-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)Nc2cccc(-c3ncn(C[C@@H]4CCCO4)c3-c3nc4c(N)ncnc4s3)c2)cc1
• InChI: InChI=1S/C27H26N8O3S/c1-37-19-9-7-17(8-10-19)32-27(36)33-18-5-2-4-16(12-18)21-23(35(15-31-21)13-20-6-3-11-38-20)26-34-22-24(28)29-14-30-25(22)39-26/h2,4-5,7-10,12,14-15,20H,3,6,11,13H2,1H3,(H2,28,29,30)(H2,32,33,36)/t20-/m0/s1
• InChIKey: ABVBWRLOEHXZBY-FQEVSTJZSA-N
• XLogP: 5.03
• TPSA: 142.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea?

The IUPAC name of 1-[3-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea (CID 91754977) is 1-[3-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea.

What is the SMILES notation for 1-[3-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea?

The canonical SMILES for 1-[3-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2cccc(-c3ncn(C[C@@H]4CCCO4)c3-c3nc4c(N)ncnc4s3)c2)cc1.

What is the InChIKey of 1-[3-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea?

The InChIKey is ABVBWRLOEHXZBY-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H26N8O3S/c1-37-19-9-7-17(8-10-19)32-27(36)33-18-5-2-4-16(12-18)21-23(35(15-31-21)13-20-6-3-11-38-20)26-34-22-24(28)29-14-30-25(22)39-26/h2,4-5,7-10,12,14-15,20H,3,6,11,13H2,1H3,(H2,28,29,30)(H2,32,33,36)/t20-/m0/s1.

What are the key properties of 1-[3-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea?

1-[3-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 542.63 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-(7-amino-[1,3]thiazolo[5,4-d]pyrimidin-2-yl)-1-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 91754977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).