2-(azepan-1-yl)-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide

C26H38N8O — CID 89416787

IUPAC2-(azepan-1-yl)-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(CCN3CCN(CC)CC3)cc2)c1C(N)=O
InChIInChI=1S/C26H38N8O/c1-2-32-15-17-33(18-16-32)14-11-20-7-9-21(10-8-20)29-25-23(24(28)35)22(19-27)30-26(31-25)34-12-5-3-4-6-13-34/h7-10,19,27H,2-6,11-18H2,1H3,(H2,28,35)(H,29,30,31)/b27-19+
InChIKeyRMQBOFXIHGIZOP-ZXVVBBHZSA-N
MW478.65 g/mol
LogP2.88
Rot. Bonds9

About 2-(azepan-1-yl)-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide

2-(azepan-1-yl)-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416787) has the molecular formula C26H38N8O and a molecular weight of 478.65 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
PubChem CID89416787
Molecular FormulaC26H38N8O
Molecular Weight478.65 g/mol
Exact Mass478.32
IUPAC Name2-(azepan-1-yl)-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(CCN3CCN(CC)CC3)cc2)c1C(N)=O
InChIInChI=1S/C26H38N8O/c1-2-32-15-17-33(18-16-32)14-11-20-7-9-21(10-8-20)29-25-23(24(28)35)22(19-27)30-26(31-25)34-12-5-3-4-6-13-34/h7-10,19,27H,2-6,11-18H2,1H3,(H2,28,35)(H,29,30,31)/b27-19+
InChIKeyRMQBOFXIHGIZOP-ZXVVBBHZSA-N
XLogP2.88
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.65
LogP ≤ 52.88
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-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416787) is 2-(azepan-1-yl)-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(CCN3CCN(CC)CC3)cc2)c1C(N)=O.
What is the InChIKey of 2-(azepan-1-yl)-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is RMQBOFXIHGIZOP-ZXVVBBHZSA-N. The full InChI is InChI=1S/C26H38N8O/c1-2-32-15-17-33(18-16-32)14-11-20-7-9-21(10-8-20)29-25-23(24(28)35)22(19-27)30-26(31-25)34-12-5-3-4-6-13-34/h7-10,19,27H,2-6,11-18H2,1H3,(H2,28,35)(H,29,30,31)/b27-19+.
What are the key properties of 2-(azepan-1-yl)-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-(azepan-1-yl)-4-[4-[2-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 478.65 g/mol, XLogP of 2.88, 9 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-(4-ethylpiperazin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).