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

C24H28F3N5O — CID 146245573

About 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminobut-2-en-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-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 146245573) has the molecular formula C24H28F3N5O and a molecular weight of 459.52 g/mol. Its IUPAC name is 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminobut-2-en-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-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 146245573
• Molecular Formula: C24H28F3N5O
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.22
• IUPAC Name: 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol
• SMILES: C=C/C(=C\N(C)C)c1cccc(-c2ncc(C(=C/C)/C=N/C)c(NCC(O)C(F)(F)F)n2)c1
• InChI: InChI=1S/C24H28F3N5O/c1-6-16(12-28-3)20-13-29-22(31-23(20)30-14-21(33)24(25,26)27)19-10-8-9-18(11-19)17(7-2)15-32(4)5/h6-13,15,21,33H,2,14H2,1,3-5H3,(H,29,30,31)/b16-6+,17-15+,28-12+
• InChIKey: PXPPKIOVBSEOFY-KHUSUGRASA-N
• XLogP: 4.67
• TPSA: 73.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[(Z)-1-methyliminobut-2-en-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-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol (CID 146245573) is 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminobut-2-en-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-[(Z)-1-methyliminobut-2-en-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-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol is C=C/C(=C\N(C)C)c1cccc(-c2ncc(C(=C/C)/C=N/C)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-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol?

The InChIKey is PXPPKIOVBSEOFY-KHUSUGRASA-N. The full InChI is InChI=1S/C24H28F3N5O/c1-6-16(12-28-3)20-13-29-22(31-23(20)30-14-21(33)24(25,26)27)19-10-8-9-18(11-19)17(7-2)15-32(4)5/h6-13,15,21,33H,2,14H2,1,3-5H3,(H,29,30,31)/b16-6+,17-15+,28-12+.

What are the key properties of 3-[[2-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-[(Z)-1-methyliminobut-2-en-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-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 459.52 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-[(Z)-1-methyliminobut-2-en-2-yl]pyrimidin-4-yl]amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 146245573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).