2-(azepan-1-yl)-4-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide

C24H33N7O2 — CID 89416780

IUPAC2-(azepan-1-yl)-4-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCC(CO)CC3)cc2)c1C(N)=O
InChIInChI=1S/C24H33N7O2/c25-15-20-21(22(26)33)23(29-24(28-20)31-11-3-1-2-4-12-31)27-18-5-7-19(8-6-18)30-13-9-17(16-32)10-14-30/h5-8,15,17,25,32H,1-4,9-14,16H2,(H2,26,33)(H,27,28,29)/b25-15+
InChIKeyOYAPELWSINUPOM-MFKUBSTISA-N
MW451.58 g/mol
LogP2.91
Rot. Bonds7

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

2-(azepan-1-yl)-4-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416780) has the molecular formula C24H33N7O2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
PubChem CID89416780
Molecular FormulaC24H33N7O2
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC Name2-(azepan-1-yl)-4-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCC(CO)CC3)cc2)c1C(N)=O
InChIInChI=1S/C24H33N7O2/c25-15-20-21(22(26)33)23(29-24(28-20)31-11-3-1-2-4-12-31)27-18-5-7-19(8-6-18)30-13-9-17(16-32)10-14-30/h5-8,15,17,25,32H,1-4,9-14,16H2,(H2,26,33)(H,27,28,29)/b25-15+
InChIKeyOYAPELWSINUPOM-MFKUBSTISA-N
XLogP2.91
TPSA131.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(azepan-1-yl)-4-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Gusacitinib
CID 71269142
2-(4-hydroxypiperidin-1-yl)-4-(3-(trifluoromethyl)phenylamino)pyrido[4,3-d]pyrimidin-5(6H)-one
CID 58494270
US9868729, Example 66
CID 58014765
US10183944, Example 186
CID 89416750
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 196
CID 89416769

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-4-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416780) is 2-(azepan-1-yl)-4-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-4-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCC(CO)CC3)cc2)c1C(N)=O.
What is the InChIKey of 2-(azepan-1-yl)-4-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is OYAPELWSINUPOM-MFKUBSTISA-N. The full InChI is InChI=1S/C24H33N7O2/c25-15-20-21(22(26)33)23(29-24(28-20)31-11-3-1-2-4-12-31)27-18-5-7-19(8-6-18)30-13-9-17(16-32)10-14-30/h5-8,15,17,25,32H,1-4,9-14,16H2,(H2,26,33)(H,27,28,29)/b25-15+.
What are the key properties of 2-(azepan-1-yl)-4-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-(azepan-1-yl)-4-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 451.58 g/mol, XLogP of 2.91, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).