1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one

C29H34N6O2S — CID 158182268

About 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one

1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one (PubChem CID 158182268) has the molecular formula C29H34N6O2S and a molecular weight of 530.70 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one
• PubChem CID: 158182268
• Molecular Formula: C29H34N6O2S
• Molecular Weight: 530.70 g/mol
• Exact Mass: 530.25
• IUPAC Name: 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one
• SMILES: Cc1cc(-c2ccnc(Nc3cnn(C4CCOCC4)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1
• InChI: InChI=1S/C29H34N6O2S/c1-19-15-21(6-5-20(19)7-8-25(36)26-17-31-27(38-26)29(2,3)4)24-9-12-30-28(34-24)33-22-16-32-35(18-22)23-10-13-37-14-11-23/h5-6,9,12,15-18,23H,7-8,10-11,13-14H2,1-4H3,(H,30,33,34)
• InChIKey: FYSVXNKPUBNJJV-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.70
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one?

The IUPAC name of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one (CID 158182268) is 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one.

What is the SMILES notation for 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one?

The canonical SMILES for 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one is Cc1cc(-c2ccnc(Nc3cnn(C4CCOCC4)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.

What is the InChIKey of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one?

The InChIKey is FYSVXNKPUBNJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O2S/c1-19-15-21(6-5-20(19)7-8-25(36)26-17-31-27(38-26)29(2,3)4)24-9-12-30-28(34-24)33-22-16-32-35(18-22)23-10-13-37-14-11-23/h5-6,9,12,15-18,23H,7-8,10-11,13-14H2,1-4H3,(H,30,33,34).

What are the key properties of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one?

1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one has a molecular weight of 530.70 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one is sourced from PubChem (CID 158182268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).