N-(2-cyanoethyl)-5-[6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]pyridine-2-carboxamide

C22H22N6O2 — CID 130428690

IUPACN-(2-cyanoethyl)-5-[6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]pyridine-2-carboxamide
SMILESCOc1ccccc1CCNc1cc(-c2ccc(C(=O)NCCC#N)nc2)ncn1
InChIInChI=1S/C22H22N6O2/c1-30-20-6-3-2-5-16(20)9-12-24-21-13-19(27-15-28-21)17-7-8-18(26-14-17)22(29)25-11-4-10-23/h2-3,5-8,13-15H,4,9,11-12H2,1H3,(H,25,29)(H,24,27,28)
InChIKeyAGZVXYWSYYNWMO-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.85
Rot. Bonds9

About N-(2-cyanoethyl)-5-[6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]pyridine-2-carboxamide

N-(2-cyanoethyl)-5-[6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]pyridine-2-carboxamide (PubChem CID 130428690) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-(2-cyanoethyl)-5-[6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-5-[6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]pyridine-2-carboxamide
PubChem CID130428690
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-(2-cyanoethyl)-5-[6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]pyridine-2-carboxamide
SMILESCOc1ccccc1CCNc1cc(-c2ccc(C(=O)NCCC#N)nc2)ncn1
InChIInChI=1S/C22H22N6O2/c1-30-20-6-3-2-5-16(20)9-12-24-21-13-19(27-15-28-21)17-7-8-18(26-14-17)22(29)25-11-4-10-23/h2-3,5-8,13-15H,4,9,11-12H2,1H3,(H,25,29)(H,24,27,28)
InChIKeyAGZVXYWSYYNWMO-UHFFFAOYSA-N
XLogP2.85
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.85
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

N-[2-(2-methoxyphenyl)ethyl]-6-(2-methylpyrimidin-5-yl)pyrimidin-4-amine
CID 123915678
N-[2-(2-methoxyphenyl)ethyl]-6-[2-(methylamino)pyrimidin-5-yl]pyrimidin-4-amine
CID 123763987
6-(butylamino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109339848
6-[(4-fluorophenyl)methylamino]-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109348267
6-(tert-butylamino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109351230
6-[2-(2-methoxyphenyl)ethylamino]-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109350279
N-(3,5-dimethylphenyl)-6-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109351185
N-[2-(2-methoxyphenyl)ethyl]-5-(propan-2-ylamino)pyridine-2-carboxamide
CID 109179678
N-[3-(dimethylamino)propyl]-5-[2-(2-methoxyphenyl)ethylamino]pyrazine-2-carboxamide
CID 109277760
N-(3-chlorophenyl)-6-[2-(2-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109351198
5-(4-chloroanilino)-N-[2-(2-methoxyphenyl)ethyl]pyridine-2-carboxamide
CID 109192510
N-[(2-methoxyphenyl)methyl]-5-phenylpyridine-2-carboxamide
CID 110683577

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-5-[6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]pyridine-2-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-5-[6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]pyridine-2-carboxamide (CID 130428690) is N-(2-cyanoethyl)-5-[6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-5-[6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]pyridine-2-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-5-[6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]pyridine-2-carboxamide is COc1ccccc1CCNc1cc(-c2ccc(C(=O)NCCC#N)nc2)ncn1.
What is the InChIKey of N-(2-cyanoethyl)-5-[6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]pyridine-2-carboxamide?
The InChIKey is AGZVXYWSYYNWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-30-20-6-3-2-5-16(20)9-12-24-21-13-19(27-15-28-21)17-7-8-18(26-14-17)22(29)25-11-4-10-23/h2-3,5-8,13-15H,4,9,11-12H2,1H3,(H,25,29)(H,24,27,28).
What are the key properties of N-(2-cyanoethyl)-5-[6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]pyridine-2-carboxamide?
N-(2-cyanoethyl)-5-[6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]pyridine-2-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 2.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-5-[6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-4-yl]pyridine-2-carboxamide is sourced from PubChem (CID 130428690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).