N-[5-[[4-(1-bicyclo[1.1.1]pentanylamino)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

C24H32FN7O2 — CID 165147713

About N-[5-[[4-(1-bicyclo[1.1.1]pentanylamino)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide

N-[5-[[4-(1-bicyclo[1.1.1]pentanylamino)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 165147713) has the molecular formula C24H32FN7O2 and a molecular weight of 469.57 g/mol. Its IUPAC name is N-[5-[[4-(1-bicyclo[1.1.1]pentanylamino)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[4-(1-bicyclo[1.1.1]pentanylamino)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 165147713
• Molecular Formula: C24H32FN7O2
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.26
• IUPAC Name: N-[5-[[4-(1-bicyclo[1.1.1]pentanylamino)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(F)c(NC34CC(C3)C4)n2)c(OC)cc1N(C)CCN(C)C
• InChI: InChI=1S/C24H32FN7O2/c1-6-21(33)27-17-9-18(20(34-5)10-19(17)32(4)8-7-31(2)3)28-23-26-14-16(25)22(29-23)30-24-11-15(12-24)13-24/h6,9-10,14-15H,1,7-8,11-13H2,2-5H3,(H,27,33)(H2,26,28,29,30)
• InChIKey: ZNGOOOAUEOTNLC-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(1-bicyclo[1.1.1]pentanylamino)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[4-(1-bicyclo[1.1.1]pentanylamino)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide (CID 165147713) is N-[5-[[4-(1-bicyclo[1.1.1]pentanylamino)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[4-(1-bicyclo[1.1.1]pentanylamino)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[4-(1-bicyclo[1.1.1]pentanylamino)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(F)c(NC34CC(C3)C4)n2)c(OC)cc1N(C)CCN(C)C.

What is the InChIKey of N-[5-[[4-(1-bicyclo[1.1.1]pentanylamino)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is ZNGOOOAUEOTNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN7O2/c1-6-21(33)27-17-9-18(20(34-5)10-19(17)32(4)8-7-31(2)3)28-23-26-14-16(25)22(29-23)30-24-11-15(12-24)13-24/h6,9-10,14-15H,1,7-8,11-13H2,2-5H3,(H,27,33)(H2,26,28,29,30).

What are the key properties of N-[5-[[4-(1-bicyclo[1.1.1]pentanylamino)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[4-(1-bicyclo[1.1.1]pentanylamino)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 469.57 g/mol, XLogP of 3.45, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(1-bicyclo[1.1.1]pentanylamino)-5-fluoropyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 165147713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).