2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(diethylamino)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide

C25H34N8O2 — CID 89416803

IUPAC2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(diethylamino)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(OCCN(CC)CC)cc2)c1C(N)=O
InChIInChI=1S/C25H34N8O2/c1-3-32(4-2)15-16-35-20-7-5-19(6-8-20)29-24-22(23(28)34)21(17-27)30-25(31-24)33-13-10-18(9-12-26)11-14-33/h5-8,17-18,27H,3-4,9-11,13-16H2,1-2H3,(H2,28,34)(H,29,30,31)/b27-17+
InChIKeyWSMPCKSTTVSVQF-WPWMEQJKSA-N
MW478.60 g/mol
LogP3.17
Rot. Bonds12

About 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(diethylamino)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide

2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(diethylamino)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416803) has the molecular formula C25H34N8O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(diethylamino)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(diethylamino)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide
PubChem CID89416803
Molecular FormulaC25H34N8O2
Molecular Weight478.60 g/mol
Exact Mass478.28
IUPAC Name2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(diethylamino)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(OCCN(CC)CC)cc2)c1C(N)=O
InChIInChI=1S/C25H34N8O2/c1-3-32(4-2)15-16-35-20-7-5-19(6-8-20)29-24-22(23(28)34)21(17-27)30-25(31-24)33-13-10-18(9-12-26)11-14-33/h5-8,17-18,27H,3-4,9-11,13-16H2,1-2H3,(H2,28,34)(H,29,30,31)/b27-17+
InChIKeyWSMPCKSTTVSVQF-WPWMEQJKSA-N
XLogP3.17
TPSA144.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(diethylamino)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(diethylamino)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416803) is 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(diethylamino)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(diethylamino)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(diethylamino)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(OCCN(CC)CC)cc2)c1C(N)=O.
What is the InChIKey of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(diethylamino)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is WSMPCKSTTVSVQF-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H34N8O2/c1-3-32(4-2)15-16-35-20-7-5-19(6-8-20)29-24-22(23(28)34)21(17-27)30-25(31-24)33-13-10-18(9-12-26)11-14-33/h5-8,17-18,27H,3-4,9-11,13-16H2,1-2H3,(H2,28,34)(H,29,30,31)/b27-17+.
What are the key properties of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(diethylamino)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(diethylamino)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 3.17, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(diethylamino)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).