2-(azepan-1-yl)-4-[4-[2-[di(propan-2-yl)amino]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide

C26H39N7O2 — CID 89416751

IUPAC2-(azepan-1-yl)-4-[4-[2-[di(propan-2-yl)amino]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(OCCN(C(C)C)C(C)C)cc2)c1C(N)=O
InChIInChI=1S/C26H39N7O2/c1-18(2)33(19(3)4)15-16-35-21-11-9-20(10-12-21)29-25-23(24(28)34)22(17-27)30-26(31-25)32-13-7-5-6-8-14-32/h9-12,17-19,27H,5-8,13-16H2,1-4H3,(H2,28,34)(H,29,30,31)/b27-17+
InChIKeyNXPMVEXTFYJLLS-WPWMEQJKSA-N
MW481.65 g/mol
LogP4.19
Rot. Bonds11

About 2-(azepan-1-yl)-4-[4-[2-[di(propan-2-yl)amino]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide

2-(azepan-1-yl)-4-[4-[2-[di(propan-2-yl)amino]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416751) has the molecular formula C26H39N7O2 and a molecular weight of 481.65 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-[4-[2-[di(propan-2-yl)amino]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-[4-[2-[di(propan-2-yl)amino]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide
PubChem CID89416751
Molecular FormulaC26H39N7O2
Molecular Weight481.65 g/mol
Exact Mass481.32
IUPAC Name2-(azepan-1-yl)-4-[4-[2-[di(propan-2-yl)amino]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(OCCN(C(C)C)C(C)C)cc2)c1C(N)=O
InChIInChI=1S/C26H39N7O2/c1-18(2)33(19(3)4)15-16-35-21-11-9-20(10-12-21)29-25-23(24(28)34)22(17-27)30-26(31-25)32-13-7-5-6-8-14-32/h9-12,17-19,27H,5-8,13-16H2,1-4H3,(H2,28,34)(H,29,30,31)/b27-17+
InChIKeyNXPMVEXTFYJLLS-WPWMEQJKSA-N
XLogP4.19
TPSA120.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.65
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-[4-[2-[di(propan-2-yl)amino]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-4-[4-[2-[di(propan-2-yl)amino]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416751) is 2-(azepan-1-yl)-4-[4-[2-[di(propan-2-yl)amino]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-[4-[2-[di(propan-2-yl)amino]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-4-[4-[2-[di(propan-2-yl)amino]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(OCCN(C(C)C)C(C)C)cc2)c1C(N)=O.
What is the InChIKey of 2-(azepan-1-yl)-4-[4-[2-[di(propan-2-yl)amino]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is NXPMVEXTFYJLLS-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H39N7O2/c1-18(2)33(19(3)4)15-16-35-21-11-9-20(10-12-21)29-25-23(24(28)34)22(17-27)30-26(31-25)32-13-7-5-6-8-14-32/h9-12,17-19,27H,5-8,13-16H2,1-4H3,(H2,28,34)(H,29,30,31)/b27-17+.
What are the key properties of 2-(azepan-1-yl)-4-[4-[2-[di(propan-2-yl)amino]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-(azepan-1-yl)-4-[4-[2-[di(propan-2-yl)amino]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 481.65 g/mol, XLogP of 4.19, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-[4-[2-[di(propan-2-yl)amino]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).