(2,2-dimethylpyrrolidin-1-yl)-[3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]methanone

C31H36N8OS — CID 170725435

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

(2,2-dimethylpyrrolidin-1-yl)-[3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]methanone (PubChem CID 170725435) has the molecular formula C31H36N8OS and a molecular weight of 568.75 g/mol. Its IUPAC name is (2,2-dimethylpyrrolidin-1-yl)-[3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]methanone.

Molecular Properties

• Compound Name: (2,2-dimethylpyrrolidin-1-yl)-[3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]methanone
• PubChem CID: 170725435
• Molecular Formula: C31H36N8OS
• Molecular Weight: 568.75 g/mol
• Exact Mass: 568.27
• IUPAC Name: (2,2-dimethylpyrrolidin-1-yl)-[3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]methanone
• SMILES: CCN1C[C@@H]2C[C@H]1CN2c1nc(C)cc(Nc2cc3nc(-c4cccc(C(=O)N5CCCC5(C)C)c4)sc3cn2)n1
• InChI: InChI=1S/C31H36N8OS/c1-5-37-17-23-14-22(37)18-38(23)30-33-19(2)12-27(36-30)35-26-15-24-25(16-32-26)41-28(34-24)20-8-6-9-21(13-20)29(40)39-11-7-10-31(39,3)4/h6,8-9,12-13,15-16,22-23H,5,7,10-11,14,17-18H2,1-4H3,(H,32,33,35,36)/t22-,23-/m0/s1
• InChIKey: SBEFXHJKCNKLIH-GOTSBHOMSA-N
• XLogP: 5.50
• TPSA: 90.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.75
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2,2-dimethylpyrrolidin-1-yl)-[3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]methanone (CID 170725435) is (2,2-dimethylpyrrolidin-1-yl)-[3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]methanone.

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

The canonical SMILES for (2,2-dimethylpyrrolidin-1-yl)-[3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]methanone is CCN1C[C@@H]2C[C@H]1CN2c1nc(C)cc(Nc2cc3nc(-c4cccc(C(=O)N5CCCC5(C)C)c4)sc3cn2)n1.

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

The InChIKey is SBEFXHJKCNKLIH-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H36N8OS/c1-5-37-17-23-14-22(37)18-38(23)30-33-19(2)12-27(36-30)35-26-15-24-25(16-32-26)41-28(34-24)20-8-6-9-21(13-20)29(40)39-11-7-10-31(39,3)4/h6,8-9,12-13,15-16,22-23H,5,7,10-11,14,17-18H2,1-4H3,(H,32,33,35,36)/t22-,23-/m0/s1.

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

(2,2-dimethylpyrrolidin-1-yl)-[3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]methanone has a molecular weight of 568.75 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-dimethylpyrrolidin-1-yl)-[3-[6-[[2-[(1S,4S)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-methylpyrimidin-4-yl]amino]-[1,3]thiazolo[5,4-c]pyridin-2-yl]phenyl]methanone is sourced from PubChem (CID 170725435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).