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

C21H26N8O2 — CID 89416774

IUPAC4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(OCCN)cc2)c1C(N)=O
InChIInChI=1S/C21H26N8O2/c22-8-5-14-6-10-29(11-7-14)21-27-17(13-24)18(19(25)30)20(28-21)26-15-1-3-16(4-2-15)31-12-9-23/h1-4,13-14,24H,5-7,9-12,23H2,(H2,25,30)(H,26,27,28)/b24-13+
InChIKeyVPIFDONBDHAXSF-ZMOGYAJESA-N
MW422.49 g/mol
LogP1.78
Rot. Bonds9

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

4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416774) has the molecular formula C21H26N8O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide
PubChem CID89416774
Molecular FormulaC21H26N8O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Name4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(OCCN)cc2)c1C(N)=O
InChIInChI=1S/C21H26N8O2/c22-8-5-14-6-10-29(11-7-14)21-27-17(13-24)18(19(25)30)20(28-21)26-15-1-3-16(4-2-15)31-12-9-23/h1-4,13-14,24H,5-7,9-12,23H2,(H2,25,30)(H,26,27,28)/b24-13+
InChIKeyVPIFDONBDHAXSF-ZMOGYAJESA-N
XLogP1.78
TPSA167.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Denfivontinib
CID 78357765
N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
CID 44511967
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid (4-phenoxy-phenyl)-amide
CID 647340
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid (4-methoxy-phenyl)-amide
CID 3223253
2-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 56666238
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-3-carboxylic acid (4-ethoxy-phenyl)-amide
CID 3224217
N-(4-ethoxyphenyl)-6-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 659632
4-amino-2-(4-amino-4-methylpiperidin-1-yl)-N-(4-methoxyphenyl)pyrimidine-5-carboxamide
CID 168877417
2-(2-(4-(2-Methoxyphenyl)-1-piperazinyl)ethyl)amino-5-acetyl-4,6-dimethylpyrimidine
CID 129406
US10183944, Example 184
CID 89416749
US10183944, Example 188
CID 89416751
US10183944, Example 183
CID 89416758

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416774) is 4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(OCCN)cc2)c1C(N)=O.
What is the InChIKey of 4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is VPIFDONBDHAXSF-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H26N8O2/c22-8-5-14-6-10-29(11-7-14)21-27-17(13-24)18(19(25)30)20(28-21)26-15-1-3-16(4-2-15)31-12-9-23/h1-4,13-14,24H,5-7,9-12,23H2,(H2,25,30)(H,26,27,28)/b24-13+.
What are the key properties of 4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide?
4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 1.78, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).