3-[6-[[2-[(1S,4S)-5-[2-(2-hydroxyethoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide

C29H34N8O3S — CID 171430553

About 3-[6-[[2-[(1S,4S)-5-[2-(2-hydroxyethoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide

3-[6-[[2-[(1S,4S)-5-[2-(2-hydroxyethoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide (PubChem CID 171430553) has the molecular formula C29H34N8O3S and a molecular weight of 574.71 g/mol. Its IUPAC name is 3-[6-[[2-[(1S,4S)-5-[2-(2-hydroxyethoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[6-[[2-[(1S,4S)-5-[2-(2-hydroxyethoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide
• PubChem CID: 171430553
• Molecular Formula: C29H34N8O3S
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.25
• IUPAC Name: 3-[6-[[2-[(1S,4S)-5-[2-(2-hydroxyethoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide
• SMILES: Cc1cc(Nc2cc3nc(-c4cccc(C(=O)N(C)C)c4)sc3cn2)nc(N2C[C@@H]3C[C@H]2CN3CCOCCO)n1
• InChI: InChI=1S/C29H34N8O3S/c1-18-11-26(34-29(31-18)37-17-21-13-22(37)16-36(21)7-9-40-10-8-38)33-25-14-23-24(15-30-25)41-27(32-23)19-5-4-6-20(12-19)28(39)35(2)3/h4-6,11-12,14-15,21-22,38H,7-10,13,16-17H2,1-3H3,(H,30,31,33,34)/t21-,22-/m0/s1
• InChIKey: DECHYZJGVKREHA-VXKWHMMOSA-N
• XLogP: 3.17
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-[(1S,4S)-5-[2-(2-hydroxyethoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide?

The IUPAC name of 3-[6-[[2-[(1S,4S)-5-[2-(2-hydroxyethoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide (CID 171430553) is 3-[6-[[2-[(1S,4S)-5-[2-(2-hydroxyethoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[6-[[2-[(1S,4S)-5-[2-(2-hydroxyethoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 3-[6-[[2-[(1S,4S)-5-[2-(2-hydroxyethoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide is Cc1cc(Nc2cc3nc(-c4cccc(C(=O)N(C)C)c4)sc3cn2)nc(N2C[C@@H]3C[C@H]2CN3CCOCCO)n1.

What is the InChIKey of 3-[6-[[2-[(1S,4S)-5-[2-(2-hydroxyethoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide?

The InChIKey is DECHYZJGVKREHA-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H34N8O3S/c1-18-11-26(34-29(31-18)37-17-21-13-22(37)16-36(21)7-9-40-10-8-38)33-25-14-23-24(15-30-25)41-27(32-23)19-5-4-6-20(12-19)28(39)35(2)3/h4-6,11-12,14-15,21-22,38H,7-10,13,16-17H2,1-3H3,(H,30,31,33,34)/t21-,22-/m0/s1.

What are the key properties of 3-[6-[[2-[(1S,4S)-5-[2-(2-hydroxyethoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide?

3-[6-[[2-[(1S,4S)-5-[2-(2-hydroxyethoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide has a molecular weight of 574.71 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[2-[(1S,4S)-5-[2-(2-hydroxyethoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 171430553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).