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

C24H31N9O — CID 89416781

IUPAC2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCN(CC#N)CC3)cc2)c1C(N)=O
InChIInChI=1S/C24H31N9O/c25-9-12-31-13-15-32(16-14-31)19-7-5-18(6-8-19)28-23-21(22(27)34)20(17-26)29-24(30-23)33-10-3-1-2-4-11-33/h5-8,17,26H,1-4,10-16H2,(H2,27,34)(H,28,29,30)/b26-17+
InChIKeyNPNBSMGGHZNBOM-YZSQISJMSA-N
MW461.57 g/mol
LogP2.34
Rot. Bonds7

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

2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416781) has the molecular formula C24H31N9O and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
PubChem CID89416781
Molecular FormulaC24H31N9O
Molecular Weight461.57 g/mol
Exact Mass461.27
IUPAC Name2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCN(CC#N)CC3)cc2)c1C(N)=O
InChIInChI=1S/C24H31N9O/c25-9-12-31-13-15-32(16-14-31)19-7-5-18(6-8-19)28-23-21(22(27)34)20(17-26)29-24(30-23)33-10-3-1-2-4-11-33/h5-8,17,26H,1-4,10-16H2,(H2,27,34)(H,28,29,30)/b26-17+
InChIKeyNPNBSMGGHZNBOM-YZSQISJMSA-N
XLogP2.34
TPSA138.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'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-[4-(cyanomethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416781) is 2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(N3CCN(CC#N)CC3)cc2)c1C(N)=O.
What is the InChIKey of 2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is NPNBSMGGHZNBOM-YZSQISJMSA-N. The full InChI is InChI=1S/C24H31N9O/c25-9-12-31-13-15-32(16-14-31)19-7-5-18(6-8-19)28-23-21(22(27)34)20(17-26)29-24(30-23)33-10-3-1-2-4-11-33/h5-8,17,26H,1-4,10-16H2,(H2,27,34)(H,28,29,30)/b26-17+.
What are the key properties of 2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 461.57 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).