N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]pyridine-3-carboxamide

C31H31N9O3 — CID 121249103

IUPACN-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]pyridine-3-carboxamide
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OCCNC(=O)c1cccnc1
InChIInChI=1S/C31H31N9O3/c32-17-24-16-22(3-8-28(24)43-15-10-34-30(41)23-2-1-9-33-18-23)29-35-21-36-31(38-29)37-25-4-6-26(7-5-25)39-11-13-40(14-12-39)27-19-42-20-27/h1-9,16,18,21,27H,10-15,19-20H2,(H,34,41)(H,35,36,37,38)
InChIKeyOBWLDNKSQSVPND-UHFFFAOYSA-N
MW577.65 g/mol
LogP2.88
Rot. Bonds10

About N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]pyridine-3-carboxamide

N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]pyridine-3-carboxamide (PubChem CID 121249103) has the molecular formula C31H31N9O3 and a molecular weight of 577.65 g/mol. Its IUPAC name is N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]pyridine-3-carboxamide
PubChem CID121249103
Molecular FormulaC31H31N9O3
Molecular Weight577.65 g/mol
Exact Mass577.25
IUPAC NameN-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]pyridine-3-carboxamide
SMILESN#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OCCNC(=O)c1cccnc1
InChIInChI=1S/C31H31N9O3/c32-17-24-16-22(3-8-28(24)43-15-10-34-30(41)23-2-1-9-33-18-23)29-35-21-36-31(38-29)37-25-4-6-26(7-5-25)39-11-13-40(14-12-39)27-19-42-20-27/h1-9,16,18,21,27H,10-15,19-20H2,(H,34,41)(H,35,36,37,38)
InChIKeyOBWLDNKSQSVPND-UHFFFAOYSA-N
XLogP2.88
TPSA141.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]pyridine-3-carboxamide (CID 121249103) is N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]pyridine-3-carboxamide is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OCCNC(=O)c1cccnc1.
What is the InChIKey of N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]pyridine-3-carboxamide?
The InChIKey is OBWLDNKSQSVPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N9O3/c32-17-24-16-22(3-8-28(24)43-15-10-34-30(41)23-2-1-9-33-18-23)29-35-21-36-31(38-29)37-25-4-6-26(7-5-25)39-11-13-40(14-12-39)27-19-42-20-27/h1-9,16,18,21,27H,10-15,19-20H2,(H,34,41)(H,35,36,37,38).
What are the key properties of N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]pyridine-3-carboxamide?
N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]pyridine-3-carboxamide has a molecular weight of 577.65 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-cyano-4-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]phenoxy]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 121249103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).