2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide

C25H35N7O2 — CID 89416777

IUPAC2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(CCN3CCC(O)CC3)cc2)c1C(N)=O
InChIInChI=1S/C25H35N7O2/c26-17-21-22(23(27)34)24(30-25(29-21)32-12-3-1-2-4-13-32)28-19-7-5-18(6-8-19)9-14-31-15-10-20(33)11-16-31/h5-8,17,20,26,33H,1-4,9-16H2,(H2,27,34)(H,28,29,30)/b26-17+
InChIKeyWFBUSEXJHWRYGW-YZSQISJMSA-N
MW465.60 g/mol
LogP2.70
Rot. Bonds8

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

2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416777) has the molecular formula C25H35N7O2 and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
PubChem CID89416777
Molecular FormulaC25H35N7O2
Molecular Weight465.60 g/mol
Exact Mass465.29
IUPAC Name2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(CCN3CCC(O)CC3)cc2)c1C(N)=O
InChIInChI=1S/C25H35N7O2/c26-17-21-22(23(27)34)24(30-25(29-21)32-12-3-1-2-4-13-32)28-19-7-5-18(6-8-19)9-14-31-15-10-20(33)11-16-31/h5-8,17,20,26,33H,1-4,9-16H2,(H2,27,34)(H,28,29,30)/b26-17+
InChIKeyWFBUSEXJHWRYGW-YZSQISJMSA-N
XLogP2.70
TPSA131.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416777) is 2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(CCN3CCC(O)CC3)cc2)c1C(N)=O.
What is the InChIKey of 2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is WFBUSEXJHWRYGW-YZSQISJMSA-N. The full InChI is InChI=1S/C25H35N7O2/c26-17-21-22(23(27)34)24(30-25(29-21)32-12-3-1-2-4-13-32)28-19-7-5-18(6-8-19)9-14-31-15-10-20(33)11-16-31/h5-8,17,20,26,33H,1-4,9-16H2,(H2,27,34)(H,28,29,30)/b26-17+.
What are the key properties of 2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-(azepan-1-yl)-4-[4-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 465.60 g/mol, XLogP of 2.70, 8 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-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).