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

C26H34N8O2 — CID 89416769

IUPAC2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(N3CCC(CCO)CC3)cc2)c1C(N)=O
InChIInChI=1S/C26H34N8O2/c27-11-5-18-8-14-34(15-9-18)26-31-22(17-28)23(24(29)36)25(32-26)30-20-1-3-21(4-2-20)33-12-6-19(7-13-33)10-16-35/h1-4,17-19,28,35H,5-10,12-16H2,(H2,29,36)(H,30,31,32)/b28-17+
InChIKeyGQRWHUYOCWHVPM-OGLMXYFKSA-N
MW490.61 g/mol
LogP3.05
Rot. Bonds9

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

2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416769) has the molecular formula C26H34N8O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
PubChem CID89416769
Molecular FormulaC26H34N8O2
Molecular Weight490.61 g/mol
Exact Mass490.28
IUPAC Name2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(N3CCC(CCO)CC3)cc2)c1C(N)=O
InChIInChI=1S/C26H34N8O2/c27-11-5-18-8-14-34(15-9-18)26-31-22(17-28)23(24(29)36)25(32-26)30-20-1-3-21(4-2-20)33-12-6-19(7-13-33)10-16-35/h1-4,17-19,28,35H,5-10,12-16H2,(H2,29,36)(H,30,31,32)/b28-17+
InChIKeyGQRWHUYOCWHVPM-OGLMXYFKSA-N
XLogP3.05
TPSA155.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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US10183944, Example 186
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US10183944, Example 187
CID 89416759
US10183944, Example 191
CID 89416760
US10183944, Example 189
CID 89416761
US10183944, Example 192
CID 89416762
US10183944, Example 190
CID 89416763
US10183944, Example 195
CID 89416767
US10183944, Example 193
CID 89416768
US10183944, Example 197
CID 89416771
US10183944, Example 201
CID 89416777
US10183944, Example 202
CID 89416780

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416769) is 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(N3CCC(CCO)CC3)cc2)c1C(N)=O.
What is the InChIKey of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is GQRWHUYOCWHVPM-OGLMXYFKSA-N. The full InChI is InChI=1S/C26H34N8O2/c27-11-5-18-8-14-34(15-9-18)26-31-22(17-28)23(24(29)36)25(32-26)30-20-1-3-21(4-2-20)33-12-6-19(7-13-33)10-16-35/h1-4,17-19,28,35H,5-10,12-16H2,(H2,29,36)(H,30,31,32)/b28-17+.
What are the key properties of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 3.05, 9 rotatable bonds, 4 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-[4-(2-hydroxyethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).