1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]pent-4-yn-1-one

C20H25N7O — CID 159698682

IUPAC1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]pent-4-yn-1-one
SMILESC#CCCC(=O)c1ccnc(Nc2nc(CC)nc(N3CCN(C)CC3)n2)c1
InChIInChI=1S/C20H25N7O/c1-4-6-7-16(28)15-8-9-21-18(14-15)23-19-22-17(5-2)24-20(25-19)27-12-10-26(3)11-13-27/h1,8-9,14H,5-7,10-13H2,2-3H3,(H,21,22,23,24,25)
InChIKeyILGDTFNFCSEMPH-UHFFFAOYSA-N
MW379.47 g/mol
LogP1.92
Rot. Bonds7

About 1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]pent-4-yn-1-one

1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]pent-4-yn-1-one (PubChem CID 159698682) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]pent-4-yn-1-one.

Molecular Properties

Compound Name1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]pent-4-yn-1-one
PubChem CID159698682
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]pent-4-yn-1-one
SMILESC#CCCC(=O)c1ccnc(Nc2nc(CC)nc(N3CCN(C)CC3)n2)c1
InChIInChI=1S/C20H25N7O/c1-4-6-7-16(28)15-8-9-21-18(14-15)23-19-22-17(5-2)24-20(25-19)27-12-10-26(3)11-13-27/h1,8-9,14H,5-7,10-13H2,2-3H3,(H,21,22,23,24,25)
InChIKeyILGDTFNFCSEMPH-UHFFFAOYSA-N
XLogP1.92
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]octan-1-one
CID 161152258
2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-4-carboxamide
CID 70816172
2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(4-methylphenyl)pyridine-4-carboxamide
CID 70815864
2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-prop-2-enylpyridine-4-carboxamide
CID 88995125
2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)pyridine-4-carboxamide
CID 91359760
1-[2-[[4-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone
CID 162132037
N-[6-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-pyridinyl]cyclopropanecarboxamide
CID 70815764
1-[2-[[4-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone
CID 160886652
N-[6-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-3-pyridinyl]benzamide
CID 70815466
6-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-2-carboxamide
CID 70816129
6-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2,4,6-trimethylphenyl)pyridine-2-carboxamide
CID 70815544
N-(2-cyclopropyl-6-pyridin-2-ylpyrimidin-4-yl)-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 70816165

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]pent-4-yn-1-one?
The IUPAC name of 1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]pent-4-yn-1-one (CID 159698682) is 1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]pent-4-yn-1-one.
What is the SMILES notation for 1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]pent-4-yn-1-one?
The canonical SMILES for 1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]pent-4-yn-1-one is C#CCCC(=O)c1ccnc(Nc2nc(CC)nc(N3CCN(C)CC3)n2)c1.
What is the InChIKey of 1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]pent-4-yn-1-one?
The InChIKey is ILGDTFNFCSEMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O/c1-4-6-7-16(28)15-8-9-21-18(14-15)23-19-22-17(5-2)24-20(25-19)27-12-10-26(3)11-13-27/h1,8-9,14H,5-7,10-13H2,2-3H3,(H,21,22,23,24,25).
What are the key properties of 1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]pent-4-yn-1-one?
1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]pent-4-yn-1-one has a molecular weight of 379.47 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]pent-4-yn-1-one is sourced from PubChem (CID 159698682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).