2-[4-[2-[[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide

C24H23F3N6O — CID 166877119

IUPAC2-[4-[2-[[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide
SMILESC=C/C(=C\N(C)C)Nc1ncc(-c2ccc(CC(=O)Nc3ccnc(C(F)(F)F)c3)cc2)cn1
InChIInChI=1S/C24H23F3N6O/c1-4-19(15-33(2)3)32-23-29-13-18(14-30-23)17-7-5-16(6-8-17)11-22(34)31-20-9-10-28-21(12-20)24(25,26)27/h4-10,12-15H,1,11H2,2-3H3,(H,28,31,34)(H,29,30,32)/b19-15+
InChIKeyUHJNYGDJDNUWPD-XDJHFCHBSA-N
MW468.48 g/mol
LogP4.74
Rot. Bonds8

About 2-[4-[2-[[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide

2-[4-[2-[[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide (PubChem CID 166877119) has the molecular formula C24H23F3N6O and a molecular weight of 468.48 g/mol. Its IUPAC name is 2-[4-[2-[[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-[[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide
PubChem CID166877119
Molecular FormulaC24H23F3N6O
Molecular Weight468.48 g/mol
Exact Mass468.19
IUPAC Name2-[4-[2-[[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide
SMILESC=C/C(=C\N(C)C)Nc1ncc(-c2ccc(CC(=O)Nc3ccnc(C(F)(F)F)c3)cc2)cn1
InChIInChI=1S/C24H23F3N6O/c1-4-19(15-33(2)3)32-23-29-13-18(14-30-23)17-7-5-16(6-8-17)11-22(34)31-20-9-10-28-21(12-20)24(25,26)27/h4-10,12-15H,1,11H2,2-3H3,(H,28,31,34)(H,29,30,32)/b19-15+
InChIKeyUHJNYGDJDNUWPD-XDJHFCHBSA-N
XLogP4.74
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide?
The IUPAC name of 2-[4-[2-[[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide (CID 166877119) is 2-[4-[2-[[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide.
What is the SMILES notation for 2-[4-[2-[[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide?
The canonical SMILES for 2-[4-[2-[[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide is C=C/C(=C\N(C)C)Nc1ncc(-c2ccc(CC(=O)Nc3ccnc(C(F)(F)F)c3)cc2)cn1.
What is the InChIKey of 2-[4-[2-[[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide?
The InChIKey is UHJNYGDJDNUWPD-XDJHFCHBSA-N. The full InChI is InChI=1S/C24H23F3N6O/c1-4-19(15-33(2)3)32-23-29-13-18(14-30-23)17-7-5-16(6-8-17)11-22(34)31-20-9-10-28-21(12-20)24(25,26)27/h4-10,12-15H,1,11H2,2-3H3,(H,28,31,34)(H,29,30,32)/b19-15+.
What are the key properties of 2-[4-[2-[[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide?
2-[4-[2-[[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide has a molecular weight of 468.48 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]amino]pyrimidin-5-yl]phenyl]-N-[2-(trifluoromethyl)-4-pyridinyl]acetamide is sourced from PubChem (CID 166877119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).