N-[3-[[5-bromo-2-[4-[2-[[2-[2-(methylamino)ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide

About N-[3-[[5-bromo-2-[4-[2-[[2-[2-(methylamino)ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide

N-[3-[[5-bromo-2-[4-[2-[[2-[2-(methylamino)ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide (PubChem CID 155077196) has the molecular formula C26H38BrN7O4 and a molecular weight of 592.54 g/mol. Its IUPAC name is N-[3-[[5-bromo-2-[4-[2-[[2-[2-(methylamino)ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide.

Molecular Properties

Compound Name	N-[3-[[5-bromo-2-[4-[2-[[2-[2-(methylamino)ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide
PubChem CID	155077196
Molecular Formula	C26H38BrN7O4
Molecular Weight	592.54 g/mol
Exact Mass	591.22
IUPAC Name	N-[3-[[5-bromo-2-[4-[2-[[2-[2-(methylamino)ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide
SMILES	CNCCOCC(=O)NCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1
InChI	InChI=1S/C26H38BrN7O4/c1-28-12-15-37-18-23(35)29-13-16-38-21-9-7-20(8-10-21)32-26-31-17-22(27)24(33-26)30-11-4-14-34(2)25(36)19-5-3-6-19/h7-10,17,19,28H,3-6,11-16,18H2,1-2H3,(H,29,35)(H2,30,31,32,33)
InChIKey	YSBRMXXLRWUUQQ-UHFFFAOYSA-N
XLogP	2.77
TPSA	129.74 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	17
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.54
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-bromo-2-[4-[2-[[2-[2-(methylamino)ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide?

The IUPAC name of N-[3-[[5-bromo-2-[4-[2-[[2-[2-(methylamino)ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide (CID 155077196) is N-[3-[[5-bromo-2-[4-[2-[[2-[2-(methylamino)ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide.

What is the SMILES notation for N-[3-[[5-bromo-2-[4-[2-[[2-[2-(methylamino)ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide?

The canonical SMILES for N-[3-[[5-bromo-2-[4-[2-[[2-[2-(methylamino)ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide is CNCCOCC(=O)NCCOc1ccc(Nc2ncc(Br)c(NCCCN(C)C(=O)C3CCC3)n2)cc1.

What is the InChIKey of N-[3-[[5-bromo-2-[4-[2-[[2-[2-(methylamino)ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide?

The InChIKey is YSBRMXXLRWUUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38BrN7O4/c1-28-12-15-37-18-23(35)29-13-16-38-21-9-7-20(8-10-21)32-26-31-17-22(27)24(33-26)30-11-4-14-34(2)25(36)19-5-3-6-19/h7-10,17,19,28H,3-6,11-16,18H2,1-2H3,(H,29,35)(H2,30,31,32,33).

What are the key properties of N-[3-[[5-bromo-2-[4-[2-[[2-[2-(methylamino)ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide?

N-[3-[[5-bromo-2-[4-[2-[[2-[2-(methylamino)ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide has a molecular weight of 592.54 g/mol, XLogP of 2.77, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-bromo-2-[4-[2-[[2-[2-(methylamino)ethoxy]acetyl]amino]ethoxy]anilino]pyrimidin-4-yl]amino]propyl]-N-methylcyclobutanecarboxamide is sourced from PubChem (CID 155077196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).