N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-methylindol-3-yl)-5-hydroxypyrimidin-2-yl]amino]phenyl]acetamide

C26H30FN7O2 — CID 166477525

About N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-methylindol-3-yl)-5-hydroxypyrimidin-2-yl]amino]phenyl]acetamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-methylindol-3-yl)-5-hydroxypyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 166477525) has the molecular formula C26H30FN7O2 and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-methylindol-3-yl)-5-hydroxypyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-methylindol-3-yl)-5-hydroxypyrimidin-2-yl]amino]phenyl]acetamide
• PubChem CID: 166477525
• Molecular Formula: C26H30FN7O2
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.24
• IUPAC Name: N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-methylindol-3-yl)-5-hydroxypyrimidin-2-yl]amino]phenyl]acetamide
• SMILES: CC(=O)Nc1cc(Nc2ncc(O)c(-c3cn(C)c4cccc(F)c34)n2)ccc1N(C)CCN(C)C
• InChI: InChI=1S/C26H30FN7O2/c1-16(35)29-20-13-17(9-10-21(20)33(4)12-11-32(2)3)30-26-28-14-23(36)25(31-26)18-15-34(5)22-8-6-7-19(27)24(18)22/h6-10,13-15,36H,11-12H2,1-5H3,(H,29,35)(H,28,30,31)
• InChIKey: JINRCUGEHKFMDN-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 98.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-methylindol-3-yl)-5-hydroxypyrimidin-2-yl]amino]phenyl]acetamide?

The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-methylindol-3-yl)-5-hydroxypyrimidin-2-yl]amino]phenyl]acetamide (CID 166477525) is N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-methylindol-3-yl)-5-hydroxypyrimidin-2-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-methylindol-3-yl)-5-hydroxypyrimidin-2-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-methylindol-3-yl)-5-hydroxypyrimidin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cc(Nc2ncc(O)c(-c3cn(C)c4cccc(F)c34)n2)ccc1N(C)CCN(C)C.

What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-methylindol-3-yl)-5-hydroxypyrimidin-2-yl]amino]phenyl]acetamide?

The InChIKey is JINRCUGEHKFMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O2/c1-16(35)29-20-13-17(9-10-21(20)33(4)12-11-32(2)3)30-26-28-14-23(36)25(31-26)18-15-34(5)22-8-6-7-19(27)24(18)22/h6-10,13-15,36H,11-12H2,1-5H3,(H,29,35)(H,28,30,31).

What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-methylindol-3-yl)-5-hydroxypyrimidin-2-yl]amino]phenyl]acetamide?

N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-methylindol-3-yl)-5-hydroxypyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 491.57 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(4-fluoro-1-methylindol-3-yl)-5-hydroxypyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 166477525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).