3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxy-N'-[[(1S)-2-methylcyclopropyl]methyl]benzenecarboximidamide

C31H39N7O — CID 163801208

IUPAC3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxy-N'-[[(1S)-2-methylcyclopropyl]methyl]benzenecarboximidamide
SMILESCCN1CCN(c2cccc(Nc3ncc(/C=C/c4cc(OC)cc(/C(N)=N/C[C@H]5CC5C)c4)cn3)c2)CC1
InChIInChI=1S/C31H39N7O/c1-4-37-10-12-38(13-11-37)28-7-5-6-27(18-28)36-31-34-19-24(20-35-31)9-8-23-15-25(17-29(16-23)39-3)30(32)33-21-26-14-22(26)2/h5-9,15-20,22,26H,4,10-14,21H2,1-3H3,(H2,32,33)(H,34,35,36)/b9-8+/t22?,26-/m1/s1
InChIKeyNFDCQNQBXVMCKV-SWYYSOAESA-N
MW525.70 g/mol
LogP4.90
Rot. Bonds10

About 3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxy-N'-[[(1S)-2-methylcyclopropyl]methyl]benzenecarboximidamide

3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxy-N'-[[(1S)-2-methylcyclopropyl]methyl]benzenecarboximidamide (PubChem CID 163801208) has the molecular formula C31H39N7O and a molecular weight of 525.70 g/mol. Its IUPAC name is 3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxy-N'-[[(1S)-2-methylcyclopropyl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxy-N'-[[(1S)-2-methylcyclopropyl]methyl]benzenecarboximidamide
PubChem CID163801208
Molecular FormulaC31H39N7O
Molecular Weight525.70 g/mol
Exact Mass525.32
IUPAC Name3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxy-N'-[[(1S)-2-methylcyclopropyl]methyl]benzenecarboximidamide
SMILESCCN1CCN(c2cccc(Nc3ncc(/C=C/c4cc(OC)cc(/C(N)=N/C[C@H]5CC5C)c4)cn3)c2)CC1
InChIInChI=1S/C31H39N7O/c1-4-37-10-12-38(13-11-37)28-7-5-6-27(18-28)36-31-34-19-24(20-35-31)9-8-23-15-25(17-29(16-23)39-3)30(32)33-21-26-14-22(26)2/h5-9,15-20,22,26H,4,10-14,21H2,1-3H3,(H2,32,33)(H,34,35,36)/b9-8+/t22?,26-/m1/s1
InChIKeyNFDCQNQBXVMCKV-SWYYSOAESA-N
XLogP4.90
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.70
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate
CID 90419055
5-bromo-N-[3-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;1-[3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-[2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]butan-1-one
CID 159257379
4-[2-[3-(4-ethylpiperazin-1-yl)anilino]quinazolin-8-yl]benzamide
CID 145226202
5-(4-ethylpiperazin-1-yl)-N-(3-methoxyphenyl)-1,2,4-triazin-3-amine
CID 112946238
3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzaldehyde
CID 144699776
1-(3,5-dimethoxyphenyl)-4-ethylpiperazine
CID 143598581
2-methoxy-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 54760483
N-[3-(4-ethylpiperazin-1-yl)phenyl]-2-(5-fluoro-2-pyridinyl)pyrimidin-4-amine
CID 166364325
6-(4-ethylpiperazin-1-yl)-N-(3-methoxyphenyl)-2-phenylpyrimidin-4-amine
CID 112881049
N-[3-(4-ethylpiperazin-1-yl)phenyl]methanesulfonamide
CID 91137331
4-[4-(3-methoxyphenyl)piperazin-1-yl]pyridine-2-carboxamide
CID 133313294
1-ethyl-4-(5-methoxy-3-pyridinyl)piperazine
CID 22053538

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxy-N'-[[(1S)-2-methylcyclopropyl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxy-N'-[[(1S)-2-methylcyclopropyl]methyl]benzenecarboximidamide (CID 163801208) is 3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxy-N'-[[(1S)-2-methylcyclopropyl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxy-N'-[[(1S)-2-methylcyclopropyl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxy-N'-[[(1S)-2-methylcyclopropyl]methyl]benzenecarboximidamide is CCN1CCN(c2cccc(Nc3ncc(/C=C/c4cc(OC)cc(/C(N)=N/C[C@H]5CC5C)c4)cn3)c2)CC1.
What is the InChIKey of 3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxy-N'-[[(1S)-2-methylcyclopropyl]methyl]benzenecarboximidamide?
The InChIKey is NFDCQNQBXVMCKV-SWYYSOAESA-N. The full InChI is InChI=1S/C31H39N7O/c1-4-37-10-12-38(13-11-37)28-7-5-6-27(18-28)36-31-34-19-24(20-35-31)9-8-23-15-25(17-29(16-23)39-3)30(32)33-21-26-14-22(26)2/h5-9,15-20,22,26H,4,10-14,21H2,1-3H3,(H2,32,33)(H,34,35,36)/b9-8+/t22?,26-/m1/s1.
What are the key properties of 3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxy-N'-[[(1S)-2-methylcyclopropyl]methyl]benzenecarboximidamide?
3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxy-N'-[[(1S)-2-methylcyclopropyl]methyl]benzenecarboximidamide has a molecular weight of 525.70 g/mol, XLogP of 4.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxy-N'-[[(1S)-2-methylcyclopropyl]methyl]benzenecarboximidamide is sourced from PubChem (CID 163801208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).