N-[5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-3-(4-ethylpiperazin-1-yl)-5-(1-fluoroethenoxy)benzamide

C28H36FN9O2 — CID 91409938

IUPACN-[5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-3-(4-ethylpiperazin-1-yl)-5-(1-fluoroethenoxy)benzamide
SMILES[H]/N=C(/CN(N)c1cc(NC(=O)c2cc(OC(=C)F)cc(N3CCN(CC)CC3)c2)cnc1C)c1cnn(C)c1C
InChIInChI=1S/C28H36FN9O2/c1-6-36-7-9-37(10-8-36)23-11-21(12-24(14-23)40-20(4)29)28(39)34-22-13-27(18(2)32-15-22)38(31)17-26(30)25-16-33-35(5)19(25)3/h11-16,30H,4,6-10,17,31H2,1-3,5H3,(H,34,39)/b30-26-
InChIKeyMRZHRSRGMXNSEK-BXVZCJGGSA-N
MW549.66 g/mol
LogP3.39
Rot. Bonds10

About N-[5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-3-(4-ethylpiperazin-1-yl)-5-(1-fluoroethenoxy)benzamide

N-[5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-3-(4-ethylpiperazin-1-yl)-5-(1-fluoroethenoxy)benzamide (PubChem CID 91409938) has the molecular formula C28H36FN9O2 and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-3-(4-ethylpiperazin-1-yl)-5-(1-fluoroethenoxy)benzamide.

Molecular Properties

Compound NameN-[5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-3-(4-ethylpiperazin-1-yl)-5-(1-fluoroethenoxy)benzamide
PubChem CID91409938
Molecular FormulaC28H36FN9O2
Molecular Weight549.66 g/mol
Exact Mass549.30
IUPAC NameN-[5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-3-(4-ethylpiperazin-1-yl)-5-(1-fluoroethenoxy)benzamide
SMILES[H]/N=C(/CN(N)c1cc(NC(=O)c2cc(OC(=C)F)cc(N3CCN(CC)CC3)c2)cnc1C)c1cnn(C)c1C
InChIInChI=1S/C28H36FN9O2/c1-6-36-7-9-37(10-8-36)23-11-21(12-24(14-23)40-20(4)29)28(39)34-22-13-27(18(2)32-15-22)38(31)17-26(30)25-16-33-35(5)19(25)3/h11-16,30H,4,6-10,17,31H2,1-3,5H3,(H,34,39)/b30-26-
InChIKeyMRZHRSRGMXNSEK-BXVZCJGGSA-N
XLogP3.39
TPSA128.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-3-(4-ethylpiperazin-1-yl)-5-(1-fluoroethenoxy)benzamide with MolForge

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Related Compounds

N-[5-[[2-(2-acetamido-1,3-thiazol-5-yl)-2-iminoethyl]-aminoamino]-6-methyl-3-pyridinyl]-3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)benzamide
CID 136650981
5-[amino-[2-imino-2-(5-methoxy-3-pyridinyl)ethyl]amino]-N-[3-(1-fluoroethenoxy)-5-(4-methylpiperazin-1-yl)phenyl]-6-methylpyridine-3-carboxamide
CID 91504782
5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-[(dimethylamino)methyl]-4-methoxy-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
CID 91133110
5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-N-[3-bromo-2-methyl-5-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
CID 90690762
N-[5-[amino-[2-imino-2-[5-(4-pentan-3-ylpiperazin-1-yl)-3-pyridinyl]ethyl]amino]-6-methyl-3-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 90987731
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 17495429
5-(4-ethylpiperazin-1-yl)-N-(4-propan-2-yloxyphenyl)pyridine-3-carboxamide
CID 109230669
N-[3-(2-amino-8-methyl-7-oxopteridin-6-yl)-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(fluoromethyl)benzamide
CID 71067042
N-[5-[amino-[(Z)-2-amino-3-oxobut-1-enyl]amino]-6-methyl-3-pyridinyl]-3-methyl-5-thiomorpholin-4-ylbenzamide
CID 143628391
N-(3-cyanophenyl)-5-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230708
N-(3,4-dichlorophenyl)-5-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230698
2-(4-ethylpiperazin-1-yl)-5-[(2-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 46363303

Frequently Asked Questions

What is the IUPAC name of N-[5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-3-(4-ethylpiperazin-1-yl)-5-(1-fluoroethenoxy)benzamide?
The IUPAC name of N-[5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-3-(4-ethylpiperazin-1-yl)-5-(1-fluoroethenoxy)benzamide (CID 91409938) is N-[5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-3-(4-ethylpiperazin-1-yl)-5-(1-fluoroethenoxy)benzamide.
What is the SMILES notation for N-[5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-3-(4-ethylpiperazin-1-yl)-5-(1-fluoroethenoxy)benzamide?
The canonical SMILES for N-[5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-3-(4-ethylpiperazin-1-yl)-5-(1-fluoroethenoxy)benzamide is [H]/N=C(/CN(N)c1cc(NC(=O)c2cc(OC(=C)F)cc(N3CCN(CC)CC3)c2)cnc1C)c1cnn(C)c1C.
What is the InChIKey of N-[5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-3-(4-ethylpiperazin-1-yl)-5-(1-fluoroethenoxy)benzamide?
The InChIKey is MRZHRSRGMXNSEK-BXVZCJGGSA-N. The full InChI is InChI=1S/C28H36FN9O2/c1-6-36-7-9-37(10-8-36)23-11-21(12-24(14-23)40-20(4)29)28(39)34-22-13-27(18(2)32-15-22)38(31)17-26(30)25-16-33-35(5)19(25)3/h11-16,30H,4,6-10,17,31H2,1-3,5H3,(H,34,39)/b30-26-.
What are the key properties of N-[5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-3-(4-ethylpiperazin-1-yl)-5-(1-fluoroethenoxy)benzamide?
N-[5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-3-(4-ethylpiperazin-1-yl)-5-(1-fluoroethenoxy)benzamide has a molecular weight of 549.66 g/mol, XLogP of 3.39, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-6-methyl-3-pyridinyl]-3-(4-ethylpiperazin-1-yl)-5-(1-fluoroethenoxy)benzamide is sourced from PubChem (CID 91409938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).