N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]ethyl]-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynamide

C27H36FN7O2 — CID 90053447

About N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]ethyl]-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynamide

N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]ethyl]-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynamide (PubChem CID 90053447) has the molecular formula C27H36FN7O2 and a molecular weight of 509.63 g/mol. Its IUPAC name is N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]ethyl]-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynamide.

Molecular Properties

• Compound Name: N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]ethyl]-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynamide
• PubChem CID: 90053447
• Molecular Formula: C27H36FN7O2
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.29
• IUPAC Name: N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]ethyl]-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynamide
• SMILES: CCCNc1nc(Nc2cccc(F)c2)ncc1C#CCCC(=O)NCCN(C)C(=O)/C=C/CN(C)C
• InChI: InChI=1S/C27H36FN7O2/c1-5-15-30-26-21(20-31-27(33-26)32-23-12-8-11-22(28)19-23)10-6-7-13-24(36)29-16-18-35(4)25(37)14-9-17-34(2)3/h8-9,11-12,14,19-20H,5,7,13,15-18H2,1-4H3,(H,29,36)(H2,30,31,32,33)/b14-9+
• InChIKey: NBZKNLOCXPKARE-NTEUORMPSA-N
• XLogP: 3.01
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]ethyl]-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynamide?

The IUPAC name of N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]ethyl]-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynamide (CID 90053447) is N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]ethyl]-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynamide.

What is the SMILES notation for N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]ethyl]-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynamide?

The canonical SMILES for N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]ethyl]-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynamide is CCCNc1nc(Nc2cccc(F)c2)ncc1C#CCCC(=O)NCCN(C)C(=O)/C=C/CN(C)C.

What is the InChIKey of N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]ethyl]-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynamide?

The InChIKey is NBZKNLOCXPKARE-NTEUORMPSA-N. The full InChI is InChI=1S/C27H36FN7O2/c1-5-15-30-26-21(20-31-27(33-26)32-23-12-8-11-22(28)19-23)10-6-7-13-24(36)29-16-18-35(4)25(37)14-9-17-34(2)3/h8-9,11-12,14,19-20H,5,7,13,15-18H2,1-4H3,(H,29,36)(H2,30,31,32,33)/b14-9+.

What are the key properties of N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]ethyl]-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynamide?

N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]ethyl]-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynamide has a molecular weight of 509.63 g/mol, XLogP of 3.01, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]ethyl]-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynamide is sourced from PubChem (CID 90053447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).