N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]phenyl]pentanamide

C25H27N7O2 — CID 139353596

IUPACN-[2-cyano-4-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]phenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(-c2ncnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1C#N
InChIInChI=1S/C25H27N7O2/c1-2-3-4-23(33)30-22-10-5-18(15-19(22)16-26)24-27-17-28-25(31-24)29-20-6-8-21(9-7-20)32-11-13-34-14-12-32/h5-10,15,17H,2-4,11-14H2,1H3,(H,30,33)(H,27,28,29,31)
InChIKeyQCDAZEKIHAFTGS-UHFFFAOYSA-N
MW457.54 g/mol
LogP4.12
Rot. Bonds8

About N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]phenyl]pentanamide

N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]phenyl]pentanamide (PubChem CID 139353596) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]phenyl]pentanamide.

Molecular Properties

Compound NameN-[2-cyano-4-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]phenyl]pentanamide
PubChem CID139353596
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC NameN-[2-cyano-4-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]phenyl]pentanamide
SMILESCCCCC(=O)Nc1ccc(-c2ncnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1C#N
InChIInChI=1S/C25H27N7O2/c1-2-3-4-23(33)30-22-10-5-18(15-19(22)16-26)24-27-17-28-25(31-24)29-20-6-8-21(9-7-20)32-11-13-34-14-12-32/h5-10,15,17H,2-4,11-14H2,1H3,(H,30,33)(H,27,28,29,31)
InChIKeyQCDAZEKIHAFTGS-UHFFFAOYSA-N
XLogP4.12
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenyl]-3,3,3-trifluoropropanamide
CID 121247013
N-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]pyrimidin-2-yl]phenyl]propanamide
CID 121262262
N-(4-morpholin-4-ylphenyl)pentanamide
CID 2765048
2-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
CID 139353661
2-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
CID 139353667
N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-2,2,3,3-tetrafluoropropanamide
CID 88898270
2-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]benzonitrile
CID 145052617
N-[2-cyano-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51357563
5-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
CID 118980062
tert-butyl (3R,4S)-4-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]anilino]-3-fluoropiperidine-1-carboxylate
CID 121249382
5-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]-1,3,5-triazin-2-yl]-2-(oxan-4-yloxy)benzonitrile
CID 118978881
2-cyano-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25060146

Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]phenyl]pentanamide?
The IUPAC name of N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]phenyl]pentanamide (CID 139353596) is N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]phenyl]pentanamide.
What is the SMILES notation for N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]phenyl]pentanamide?
The canonical SMILES for N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]phenyl]pentanamide is CCCCC(=O)Nc1ccc(-c2ncnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1C#N.
What is the InChIKey of N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]phenyl]pentanamide?
The InChIKey is QCDAZEKIHAFTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-2-3-4-23(33)30-22-10-5-18(15-19(22)16-26)24-27-17-28-25(31-24)29-20-6-8-21(9-7-20)32-11-13-34-14-12-32/h5-10,15,17H,2-4,11-14H2,1H3,(H,30,33)(H,27,28,29,31).
What are the key properties of N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]phenyl]pentanamide?
N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]phenyl]pentanamide has a molecular weight of 457.54 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-4-[4-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]phenyl]pentanamide is sourced from PubChem (CID 139353596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).