(E)-5-(dimethylamino)-1-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]anilino]pent-3-en-2-one

C25H32N6O — CID 167550405

About (E)-5-(dimethylamino)-1-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]anilino]pent-3-en-2-one

(E)-5-(dimethylamino)-1-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]anilino]pent-3-en-2-one (PubChem CID 167550405) has the molecular formula C25H32N6O and a molecular weight of 432.57 g/mol. Its IUPAC name is (E)-5-(dimethylamino)-1-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]anilino]pent-3-en-2-one.

Molecular Properties

• Compound Name: (E)-5-(dimethylamino)-1-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]anilino]pent-3-en-2-one
• PubChem CID: 167550405
• Molecular Formula: C25H32N6O
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.26
• IUPAC Name: (E)-5-(dimethylamino)-1-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]anilino]pent-3-en-2-one
• SMILES: Cc1cnc(Cc2ccc(NCC(=O)/C=C/CN(C)C)cc2)nc1-c1cnn(C(C)C)c1
• InChI: InChI=1S/C25H32N6O/c1-18(2)31-17-21(15-28-31)25-19(3)14-27-24(29-25)13-20-8-10-22(11-9-20)26-16-23(32)7-6-12-30(4)5/h6-11,14-15,17-18,26H,12-13,16H2,1-5H3/b7-6+
• InChIKey: CIEIADKYYOGZGT-VOTSOKGWSA-N
• XLogP: 3.92
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-5-(dimethylamino)-1-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]anilino]pent-3-en-2-one?

The IUPAC name of (E)-5-(dimethylamino)-1-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]anilino]pent-3-en-2-one (CID 167550405) is (E)-5-(dimethylamino)-1-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]anilino]pent-3-en-2-one.

What is the SMILES notation for (E)-5-(dimethylamino)-1-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]anilino]pent-3-en-2-one?

The canonical SMILES for (E)-5-(dimethylamino)-1-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]anilino]pent-3-en-2-one is Cc1cnc(Cc2ccc(NCC(=O)/C=C/CN(C)C)cc2)nc1-c1cnn(C(C)C)c1.

What is the InChIKey of (E)-5-(dimethylamino)-1-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]anilino]pent-3-en-2-one?

The InChIKey is CIEIADKYYOGZGT-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H32N6O/c1-18(2)31-17-21(15-28-31)25-19(3)14-27-24(29-25)13-20-8-10-22(11-9-20)26-16-23(32)7-6-12-30(4)5/h6-11,14-15,17-18,26H,12-13,16H2,1-5H3/b7-6+.

What are the key properties of (E)-5-(dimethylamino)-1-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]anilino]pent-3-en-2-one?

(E)-5-(dimethylamino)-1-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]anilino]pent-3-en-2-one has a molecular weight of 432.57 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-(dimethylamino)-1-[4-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]methyl]anilino]pent-3-en-2-one is sourced from PubChem (CID 167550405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).