3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol

C22H23F3N6OS — CID 146245544

About 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol

3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 146245544) has the molecular formula C22H23F3N6OS and a molecular weight of 476.53 g/mol. Its IUPAC name is 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 146245544
• Molecular Formula: C22H23F3N6OS
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.16
• IUPAC Name: 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol
• SMILES: C=C/C(=C\N(C)C)c1cccc(-c2ncc(-c3nnc(C)s3)c(NCC(O)C(F)(F)F)n2)c1
• InChI: InChI=1S/C22H23F3N6OS/c1-5-14(12-31(3)4)15-7-6-8-16(9-15)19-26-10-17(21-30-29-13(2)33-21)20(28-19)27-11-18(32)22(23,24)25/h5-10,12,18,32H,1,11H2,2-4H3,(H,26,27,28)/b14-12+
• InChIKey: COUUDHNAZMAFLF-WYMLVPIESA-N
• XLogP: 4.39
• TPSA: 87.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol (CID 146245544) is 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol is C=C/C(=C\N(C)C)c1cccc(-c2ncc(-c3nnc(C)s3)c(NCC(O)C(F)(F)F)n2)c1.

What is the InChIKey of 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is COUUDHNAZMAFLF-WYMLVPIESA-N. The full InChI is InChI=1S/C22H23F3N6OS/c1-5-14(12-31(3)4)15-7-6-8-16(9-15)19-26-10-17(21-30-29-13(2)33-21)20(28-19)27-11-18(32)22(23,24)25/h5-10,12,18,32H,1,11H2,2-4H3,(H,26,27,28)/b14-12+.

What are the key properties of 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol?

3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 476.53 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 146245544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).