2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide

C24H34N8O2 — CID 89416763

IUPAC2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCN(CCO)CC3)cc2)c1C(N)=O
InChIInChI=1S/C24H34N8O2/c25-17-20-21(22(26)34)23(29-24(28-20)32-9-3-1-2-4-10-32)27-18-5-7-19(8-6-18)31-13-11-30(12-14-31)15-16-33/h5-8,17,25,33H,1-4,9-16H2,(H2,26,34)(H,27,28,29)/b25-17+
InChIKeyNBBKQQGFCCQWNL-KOEQRZSOSA-N
MW466.59 g/mol
LogP1.81
Rot. Bonds8

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

2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416763) has the molecular formula C24H34N8O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
PubChem CID89416763
Molecular FormulaC24H34N8O2
Molecular Weight466.59 g/mol
Exact Mass466.28
IUPAC Name2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCN(CCO)CC3)cc2)c1C(N)=O
InChIInChI=1S/C24H34N8O2/c25-17-20-21(22(26)34)23(29-24(28-20)32-9-3-1-2-4-10-32)27-18-5-7-19(8-6-18)31-13-11-30(12-14-31)15-16-33/h5-8,17,25,33H,1-4,9-16H2,(H2,26,34)(H,27,28,29)/b25-17+
InChIKeyNBBKQQGFCCQWNL-KOEQRZSOSA-N
XLogP1.81
TPSA134.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 51.81
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

US9868729, Example 270
CID 58014691
US9868729, Example 174
CID 58014755
US9868729, Example 52
CID 58014838
US9868729, Example 51
CID 58014937
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 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-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416763) is 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCN(CCO)CC3)cc2)c1C(N)=O.
What is the InChIKey of 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is NBBKQQGFCCQWNL-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H34N8O2/c25-17-20-21(22(26)34)23(29-24(28-20)32-9-3-1-2-4-10-32)27-18-5-7-19(8-6-18)31-13-11-30(12-14-31)15-16-33/h5-8,17,25,33H,1-4,9-16H2,(H2,26,34)(H,27,28,29)/b25-17+.
What are the key properties of 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 466.59 g/mol, XLogP of 1.81, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).