2-[1-(1-methyl-2-oxopyridine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C35H37N9O4 — CID 121249107

IUPAC2-[1-(1-methyl-2-oxopyridine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCn1ccc(C(=O)N2CCC(Oc3ccc(-c4ncnc(Nc5ccc(N6CCN(C7COC7)CC6)cc5)n4)cc3C#N)CC2)cc1=O
InChIInChI=1S/C35H37N9O4/c1-41-11-8-25(19-32(41)45)34(46)44-12-9-30(10-13-44)48-31-7-2-24(18-26(31)20-36)33-37-23-38-35(40-33)39-27-3-5-28(6-4-27)42-14-16-43(17-15-42)29-21-47-22-29/h2-8,11,18-19,23,29-30H,9-10,12-17,21-22H2,1H3,(H,37,38,39,40)
InChIKeyILAWZRKRRHWTNW-UHFFFAOYSA-N
MW647.74 g/mol
LogP3.06
Rot. Bonds8

About 2-[1-(1-methyl-2-oxopyridine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[1-(1-methyl-2-oxopyridine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 121249107) has the molecular formula C35H37N9O4 and a molecular weight of 647.74 g/mol. Its IUPAC name is 2-[1-(1-methyl-2-oxopyridine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-(1-methyl-2-oxopyridine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
PubChem CID121249107
Molecular FormulaC35H37N9O4
Molecular Weight647.74 g/mol
Exact Mass647.30
IUPAC Name2-[1-(1-methyl-2-oxopyridine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
SMILESCn1ccc(C(=O)N2CCC(Oc3ccc(-c4ncnc(Nc5ccc(N6CCN(C7COC7)CC6)cc5)n4)cc3C#N)CC2)cc1=O
InChIInChI=1S/C35H37N9O4/c1-41-11-8-25(19-32(41)45)34(46)44-12-9-30(10-13-44)48-31-7-2-24(18-26(31)20-36)33-37-23-38-35(40-33)39-27-3-5-28(6-4-27)42-14-16-43(17-15-42)29-21-47-22-29/h2-8,11,18-19,23,29-30H,9-10,12-17,21-22H2,1H3,(H,37,38,39,40)
InChIKeyILAWZRKRRHWTNW-UHFFFAOYSA-N
XLogP3.06
TPSA141.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.74
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methyl-2-oxopyridine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 2-[1-(1-methyl-2-oxopyridine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 121249107) is 2-[1-(1-methyl-2-oxopyridine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 2-[1-(1-methyl-2-oxopyridine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 2-[1-(1-methyl-2-oxopyridine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is Cn1ccc(C(=O)N2CCC(Oc3ccc(-c4ncnc(Nc5ccc(N6CCN(C7COC7)CC6)cc5)n4)cc3C#N)CC2)cc1=O.
What is the InChIKey of 2-[1-(1-methyl-2-oxopyridine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is ILAWZRKRRHWTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N9O4/c1-41-11-8-25(19-32(41)45)34(46)44-12-9-30(10-13-44)48-31-7-2-24(18-26(31)20-36)33-37-23-38-35(40-33)39-27-3-5-28(6-4-27)42-14-16-43(17-15-42)29-21-47-22-29/h2-8,11,18-19,23,29-30H,9-10,12-17,21-22H2,1H3,(H,37,38,39,40).
What are the key properties of 2-[1-(1-methyl-2-oxopyridine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?
2-[1-(1-methyl-2-oxopyridine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 647.74 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methyl-2-oxopyridine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 121249107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).