2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide

C30H29N9O — CID 143629179

IUPAC2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide
SMILES[H]/N=C(\n1nc(-c2ccc(-c3cnn(CC(=O)NC(C)C)c3)cc2)cn/c1=N\[H])C1(c2ccc3ncccc3c2)CC1
InChIInChI=1S/C30H29N9O/c1-19(2)36-27(40)18-38-17-23(15-35-38)20-5-7-21(8-6-20)26-16-34-29(32)39(37-26)28(31)30(11-12-30)24-9-10-25-22(14-24)4-3-13-33-25/h3-10,13-17,19,31-32H,11-12,18H2,1-2H3,(H,36,40)/b31-28-,32-29+
InChIKeyIRHUMDPYZHHBRK-LQEKTIAZSA-N
MW531.62 g/mol
LogP3.92
Rot. Bonds7

About 2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide

2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 143629179) has the molecular formula C30H29N9O and a molecular weight of 531.62 g/mol. Its IUPAC name is 2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide
PubChem CID143629179
Molecular FormulaC30H29N9O
Molecular Weight531.62 g/mol
Exact Mass531.25
IUPAC Name2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide
SMILES[H]/N=C(\n1nc(-c2ccc(-c3cnn(CC(=O)NC(C)C)c3)cc2)cn/c1=N\[H])C1(c2ccc3ncccc3c2)CC1
InChIInChI=1S/C30H29N9O/c1-19(2)36-27(40)18-38-17-23(15-35-38)20-5-7-21(8-6-20)26-16-34-29(32)39(37-26)28(31)30(11-12-30)24-9-10-25-22(14-24)4-3-13-33-25/h3-10,13-17,19,31-32H,11-12,18H2,1-2H3,(H,36,40)/b31-28-,32-29+
InChIKeyIRHUMDPYZHHBRK-LQEKTIAZSA-N
XLogP3.92
TPSA138.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.62
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-(N-ethoxy-C-methylcarbonimidoyl)-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)pyridazin-3-imine
CID 123225498
N-[(2R)-1-(dimethylcarbamoylamino)propan-2-yl]-4-[7-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzamide
CID 135247079
(2R)-N,N-dimethyl-2-[4-[4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]pyrazol-1-yl]propanamide
CID 59216282
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]benzamide
CID 24830782
3-methyl-5-[4-[7-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-b][1,2,4]triazin-2-yl]phenyl]pyridine-2-carboxamide
CID 118467399
2-chloro-N-(1-pyridin-2-ylethyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
CID 59420971
N,N-dimethyl-5-[3-[3-(1-quinolin-6-ylcyclopropyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]phenyl]pyridine-2-carboxamide
CID 24830298
N-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
CID 67223806
2-fluoro-N-(2-methoxypropyl)-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
CID 90999657
N-[6-[4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfinylphenyl]-2-pyridinyl]-1-quinolin-6-ylcyclopropane-1-carboxamide
CID 58347187
N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
CID 74395988
1-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]pyrazol-1-yl]propan-2-one
CID 58514893

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide (CID 143629179) is 2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide is [H]/N=C(\n1nc(-c2ccc(-c3cnn(CC(=O)NC(C)C)c3)cc2)cn/c1=N\[H])C1(c2ccc3ncccc3c2)CC1.
What is the InChIKey of 2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is IRHUMDPYZHHBRK-LQEKTIAZSA-N. The full InChI is InChI=1S/C30H29N9O/c1-19(2)36-27(40)18-38-17-23(15-35-38)20-5-7-21(8-6-20)26-16-34-29(32)39(37-26)28(31)30(11-12-30)24-9-10-25-22(14-24)4-3-13-33-25/h3-10,13-17,19,31-32H,11-12,18H2,1-2H3,(H,36,40)/b31-28-,32-29+.
What are the key properties of 2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide?
2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 531.62 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-imino-2-(1-quinolin-6-ylcyclopropanecarboximidoyl)-1,2,4-triazin-6-yl]phenyl]pyrazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 143629179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).