3-[2-(4-cyanophenyl)ethylamino]-N-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-phenylpropanamide

C26H25N7O — CID 175624730

IUPAC3-[2-(4-cyanophenyl)ethylamino]-N-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-phenylpropanamide
SMILESCn1cc(-c2ncc(NC(=O)C(CNCCc3ccc(C#N)cc3)c3ccccc3)cn2)cn1
InChIInChI=1S/C26H25N7O/c1-33-18-22(14-31-33)25-29-15-23(16-30-25)32-26(34)24(21-5-3-2-4-6-21)17-28-12-11-19-7-9-20(13-27)10-8-19/h2-10,14-16,18,24,28H,11-12,17H2,1H3,(H,32,34)
InChIKeyUQQTZMOZDZFWTQ-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.30
Rot. Bonds9

About 3-[2-(4-cyanophenyl)ethylamino]-N-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-phenylpropanamide

3-[2-(4-cyanophenyl)ethylamino]-N-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-phenylpropanamide (PubChem CID 175624730) has the molecular formula C26H25N7O and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-[2-(4-cyanophenyl)ethylamino]-N-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-phenylpropanamide.

Molecular Properties

Compound Name3-[2-(4-cyanophenyl)ethylamino]-N-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-phenylpropanamide
PubChem CID175624730
Molecular FormulaC26H25N7O
Molecular Weight451.53 g/mol
Exact Mass451.21
IUPAC Name3-[2-(4-cyanophenyl)ethylamino]-N-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-phenylpropanamide
SMILESCn1cc(-c2ncc(NC(=O)C(CNCCc3ccc(C#N)cc3)c3ccccc3)cn2)cn1
InChIInChI=1S/C26H25N7O/c1-33-18-22(14-31-33)25-29-15-23(16-30-25)32-26(34)24(21-5-3-2-4-6-21)17-28-12-11-19-7-9-20(13-27)10-8-19/h2-10,14-16,18,24,28H,11-12,17H2,1H3,(H,32,34)
InChIKeyUQQTZMOZDZFWTQ-UHFFFAOYSA-N
XLogP3.30
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-cyanophenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426172
3-[2-(4-methylphenyl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 175625191
(2S)-2-[2-(4-cyanophenyl)ethylamino]-N-[6-(1-methylpyrazol-4-yl)-3-pyridinyl]-2-phenylacetamide
CID 139426243
3-[[(2S)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide
CID 139426138
3-[[(2R)-2-(4-cyanophenyl)propyl]amino]-N-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylpropanamide
CID 139426223
3-[2-(4-cyanopyrazol-1-yl)ethylamino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426075
3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-1,2,4-triazol-1-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426043
3-[[(2R)-2-(4-cyanophenyl)-3,3,3-trifluoropropyl]amino]-N-[5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426148
3-[2-(4-cyanophenyl)ethylamino]-N-[5-(4-methyl-5-oxo-1,4-diazepan-1-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426035
2-[2-(4-cyanophenyl)ethylamino]-N-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]-2-phenylacetamide
CID 139426182
2-[2-(4-cyanophenyl)ethylamino]-N-[6-methyl-5-(1-methylpyrazol-4-yl)-2-pyridinyl]-2-phenylacetamide
CID 155597426
3-[2-(4-cyanophenyl)ethylamino]-N-[5-(3-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-pyridinyl]-2-phenylpropanamide
CID 139426137

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyanophenyl)ethylamino]-N-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-phenylpropanamide?
The IUPAC name of 3-[2-(4-cyanophenyl)ethylamino]-N-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-phenylpropanamide (CID 175624730) is 3-[2-(4-cyanophenyl)ethylamino]-N-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-phenylpropanamide.
What is the SMILES notation for 3-[2-(4-cyanophenyl)ethylamino]-N-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-phenylpropanamide?
The canonical SMILES for 3-[2-(4-cyanophenyl)ethylamino]-N-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-phenylpropanamide is Cn1cc(-c2ncc(NC(=O)C(CNCCc3ccc(C#N)cc3)c3ccccc3)cn2)cn1.
What is the InChIKey of 3-[2-(4-cyanophenyl)ethylamino]-N-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-phenylpropanamide?
The InChIKey is UQQTZMOZDZFWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O/c1-33-18-22(14-31-33)25-29-15-23(16-30-25)32-26(34)24(21-5-3-2-4-6-21)17-28-12-11-19-7-9-20(13-27)10-8-19/h2-10,14-16,18,24,28H,11-12,17H2,1H3,(H,32,34).
What are the key properties of 3-[2-(4-cyanophenyl)ethylamino]-N-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-phenylpropanamide?
3-[2-(4-cyanophenyl)ethylamino]-N-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-phenylpropanamide has a molecular weight of 451.53 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyanophenyl)ethylamino]-N-[2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]-2-phenylpropanamide is sourced from PubChem (CID 175624730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).