N-[5-[[5-chloro-4-(7-methoxy-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetamide

C26H30ClN7O2 — CID 166477555

About N-[5-[[5-chloro-4-(7-methoxy-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetamide

N-[5-[[5-chloro-4-(7-methoxy-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetamide (PubChem CID 166477555) has the molecular formula C26H30ClN7O2 and a molecular weight of 508.03 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(7-methoxy-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(7-methoxy-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetamide
• PubChem CID: 166477555
• Molecular Formula: C26H30ClN7O2
• Molecular Weight: 508.03 g/mol
• Exact Mass: 507.21
• IUPAC Name: N-[5-[[5-chloro-4-(7-methoxy-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetamide
• SMILES: COc1cccc2c(-c3nc(Nc4ccc(N(C)CCN(C)C)c(NC(C)=O)c4)ncc3Cl)c[nH]c12
• InChI: InChI=1S/C26H30ClN7O2/c1-16(35)30-21-13-17(9-10-22(21)34(4)12-11-33(2)3)31-26-29-15-20(27)24(32-26)19-14-28-25-18(19)7-6-8-23(25)36-5/h6-10,13-15,28H,11-12H2,1-5H3,(H,30,35)(H,29,31,32)
• InChIKey: BYJHKVOSUGOKEG-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.03
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[5-[[5-chloro-4-(7-methoxy-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetamide?

The IUPAC name of N-[5-[[5-chloro-4-(7-methoxy-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetamide (CID 166477555) is N-[5-[[5-chloro-4-(7-methoxy-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(7-methoxy-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetamide?

The canonical SMILES for N-[5-[[5-chloro-4-(7-methoxy-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetamide is COc1cccc2c(-c3nc(Nc4ccc(N(C)CCN(C)C)c(NC(C)=O)c4)ncc3Cl)c[nH]c12.

What is the InChIKey of N-[5-[[5-chloro-4-(7-methoxy-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetamide?

The InChIKey is BYJHKVOSUGOKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O2/c1-16(35)30-21-13-17(9-10-22(21)34(4)12-11-33(2)3)31-26-29-15-20(27)24(32-26)19-14-28-25-18(19)7-6-8-23(25)36-5/h6-10,13-15,28H,11-12H2,1-5H3,(H,30,35)(H,29,31,32).

What are the key properties of N-[5-[[5-chloro-4-(7-methoxy-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetamide?

N-[5-[[5-chloro-4-(7-methoxy-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetamide has a molecular weight of 508.03 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(7-methoxy-1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]phenyl]acetamide is sourced from PubChem (CID 166477555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).