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

C24H30N8O2 — CID 89416761

IUPAC2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(N3CCC(O)CC3)cc2)c1C(N)=O
InChIInChI=1S/C24H30N8O2/c25-10-5-16-6-11-32(12-7-16)24-29-20(15-26)21(22(27)34)23(30-24)28-17-1-3-18(4-2-17)31-13-8-19(33)9-14-31/h1-4,15-16,19,26,33H,5-9,11-14H2,(H2,27,34)(H,28,29,30)/b26-15+
InChIKeyRIOKGQDZWXHNGP-CVKSISIWSA-N
MW462.56 g/mol
LogP2.41
Rot. Bonds7

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

2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416761) has the molecular formula C24H30N8O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide
PubChem CID89416761
Molecular FormulaC24H30N8O2
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC Name2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(N3CCC(O)CC3)cc2)c1C(N)=O
InChIInChI=1S/C24H30N8O2/c25-10-5-16-6-11-32(12-7-16)24-29-20(15-26)21(22(27)34)23(30-24)28-17-1-3-18(4-2-17)31-13-8-19(33)9-14-31/h1-4,15-16,19,26,33H,5-9,11-14H2,(H2,27,34)(H,28,29,30)/b26-15+
InChIKeyRIOKGQDZWXHNGP-CVKSISIWSA-N
XLogP2.41
TPSA155.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 52.41
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

Gusacitinib
CID 71269142
2-(4-hydroxypiperidin-1-yl)-4-(3-(trifluoromethyl)phenylamino)pyrido[4,3-d]pyrimidin-5(6H)-one
CID 58494270
4-Benzylamino-2-{[4-(4-hydroxypiperidin-1-yl)phenyl]amino}pyrimidine-5-carboxamide
CID 44561428
US10183944, Example 186
CID 89416750
US10183944, Example 187
CID 89416759
US10183944, Example 191
CID 89416760
US10183944, Example 192
CID 89416762
US10183944, Example 190
CID 89416763
US10183944, Example 195
CID 89416767
US10183944, Example 193
CID 89416768
US10183944, Example 196
CID 89416769
US10183944, Example 197
CID 89416771

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416761) is 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(N3CCC(O)CC3)cc2)c1C(N)=O.
What is the InChIKey of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is RIOKGQDZWXHNGP-CVKSISIWSA-N. The full InChI is InChI=1S/C24H30N8O2/c25-10-5-16-6-11-32(12-7-16)24-29-20(15-26)21(22(27)34)23(30-24)28-17-1-3-18(4-2-17)31-13-8-19(33)9-14-31/h1-4,15-16,19,26,33H,5-9,11-14H2,(H2,27,34)(H,28,29,30)/b26-15+.
What are the key properties of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-(4-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 462.56 g/mol, XLogP of 2.41, 7 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-hydroxypiperidin-1-yl)anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).