N-[4-(3-cyanophenyl)-6-[2-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-phenoxyacetamide

C34H34N8O3 — CID 174112123

IUPACN-[4-(3-cyanophenyl)-6-[2-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-phenoxyacetamide
SMILESCOC(c1cccc(C/N=C/C(=NN)c2cc(-c3cccc(C#N)c3)nc(NC(=O)COc3ccccc3)n2)n1)C1CCCC1
InChIInChI=1S/C34H34N8O3/c1-44-33(24-10-5-6-11-24)28-16-8-13-26(38-28)20-37-21-31(42-36)30-18-29(25-12-7-9-23(17-25)19-35)39-34(40-30)41-32(43)22-45-27-14-3-2-4-15-27/h2-4,7-9,12-18,21,24,33H,5-6,10-11,20,22,36H2,1H3,(H,39,40,41,43)/b37-21+,42-31?
InChIKeyGIWPRTHIYILUGY-FUUARBBRSA-N
MW602.70 g/mol
LogP5.24
Rot. Bonds12

About N-[4-(3-cyanophenyl)-6-[2-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-phenoxyacetamide

N-[4-(3-cyanophenyl)-6-[2-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-phenoxyacetamide (PubChem CID 174112123) has the molecular formula C34H34N8O3 and a molecular weight of 602.70 g/mol. Its IUPAC name is N-[4-(3-cyanophenyl)-6-[2-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[4-(3-cyanophenyl)-6-[2-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-phenoxyacetamide
PubChem CID174112123
Molecular FormulaC34H34N8O3
Molecular Weight602.70 g/mol
Exact Mass602.28
IUPAC NameN-[4-(3-cyanophenyl)-6-[2-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-phenoxyacetamide
SMILESCOC(c1cccc(C/N=C/C(=NN)c2cc(-c3cccc(C#N)c3)nc(NC(=O)COc3ccccc3)n2)n1)C1CCCC1
InChIInChI=1S/C34H34N8O3/c1-44-33(24-10-5-6-11-24)28-16-8-13-26(38-28)20-37-21-31(42-36)30-18-29(25-12-7-9-23(17-25)19-35)39-34(40-30)41-32(43)22-45-27-14-3-2-4-15-27/h2-4,7-9,12-18,21,24,33H,5-6,10-11,20,22,36H2,1H3,(H,39,40,41,43)/b37-21+,42-31?
InChIKeyGIWPRTHIYILUGY-FUUARBBRSA-N
XLogP5.24
TPSA160.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyanophenyl)-6-[2-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-phenoxyacetamide?
The IUPAC name of N-[4-(3-cyanophenyl)-6-[2-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-phenoxyacetamide (CID 174112123) is N-[4-(3-cyanophenyl)-6-[2-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[4-(3-cyanophenyl)-6-[2-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[4-(3-cyanophenyl)-6-[2-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-phenoxyacetamide is COC(c1cccc(C/N=C/C(=NN)c2cc(-c3cccc(C#N)c3)nc(NC(=O)COc3ccccc3)n2)n1)C1CCCC1.
What is the InChIKey of N-[4-(3-cyanophenyl)-6-[2-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-phenoxyacetamide?
The InChIKey is GIWPRTHIYILUGY-FUUARBBRSA-N. The full InChI is InChI=1S/C34H34N8O3/c1-44-33(24-10-5-6-11-24)28-16-8-13-26(38-28)20-37-21-31(42-36)30-18-29(25-12-7-9-23(17-25)19-35)39-34(40-30)41-32(43)22-45-27-14-3-2-4-15-27/h2-4,7-9,12-18,21,24,33H,5-6,10-11,20,22,36H2,1H3,(H,39,40,41,43)/b37-21+,42-31?.
What are the key properties of N-[4-(3-cyanophenyl)-6-[2-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-phenoxyacetamide?
N-[4-(3-cyanophenyl)-6-[2-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-phenoxyacetamide has a molecular weight of 602.70 g/mol, XLogP of 5.24, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyanophenyl)-6-[2-[[6-[cyclopentyl(methoxy)methyl]-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 174112123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).