2-amino-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile

C17H17N7O — CID 141386326

IUPAC2-amino-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
SMILESCOc1ccc(CN(c2nc(N)nn3c(C#N)cnc23)C2CC2)cc1
InChIInChI=1S/C17H17N7O/c1-25-14-6-2-11(3-7-14)10-23(12-4-5-12)16-15-20-9-13(8-18)24(15)22-17(19)21-16/h2-3,6-7,9,12H,4-5,10H2,1H3,(H2,19,22)
InChIKeyMYQGKFRFMUAIFT-UHFFFAOYSA-N
MW335.37 g/mol
LogP1.76
Rot. Bonds5

About 2-amino-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile

2-amino-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (PubChem CID 141386326) has the molecular formula C17H17N7O and a molecular weight of 335.37 g/mol. Its IUPAC name is 2-amino-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
PubChem CID141386326
Molecular FormulaC17H17N7O
Molecular Weight335.37 g/mol
Exact Mass335.15
IUPAC Name2-amino-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
SMILESCOc1ccc(CN(c2nc(N)nn3c(C#N)cnc23)C2CC2)cc1
InChIInChI=1S/C17H17N7O/c1-25-14-6-2-11(3-7-14)10-23(12-4-5-12)16-15-20-9-13(8-18)24(15)22-17(19)21-16/h2-3,6-7,9,12H,4-5,10H2,1H3,(H2,19,22)
InChIKeyMYQGKFRFMUAIFT-UHFFFAOYSA-N
XLogP1.76
TPSA105.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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Related Compounds

4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
CID 131743274
8-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-6-[4-(diethylamino)anilino]imidazo[1,2-b]pyridazine-3-carbonitrile
CID 59314055
2-(2-chloro-5-cyano-3-piperidin-1-ylanilino)-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
CID 147093343
2-[3-(azetidin-3-yl)-2-chloro-5-cyanoanilino]-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
CID 86708598
2-[2-chloro-5-cyano-3-(1,1-dihydroxy-2,3,3a,4,6,7-hexahydro-[1,2]thiazolo[2,3-a]pyrazin-5-yl)anilino]-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
CID 118253367
8-[ethyl-[(4-methoxyphenyl)methyl]amino]-6-methylimidazo[1,2-b]pyridazine-3-carbonitrile
CID 70959519
2-[2-chloro-5-cyano-3-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)anilino]-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
CID 118253573
methyl N-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate
CID 131732389
2-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 141386417
tert-butyl-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-tri(propan-2-yl)silyloxypiperidin-4-yl]carbamic acid
CID 86708499
8-[(6-bromo-2-pyridinyl)-[(4-methoxyphenyl)methyl]amino]-6-[(2-hydroxycyclohexyl)amino]imidazo[1,2-b]pyridazine-3-carbonitrile
CID 162390683
6-chloro-N-cyclobutyl-3-isocyano-N-[(4-methoxyphenyl)methyl]imidazo[1,2-b]pyridazin-8-amine
CID 59313898

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?
The IUPAC name of 2-amino-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (CID 141386326) is 2-amino-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile.
What is the SMILES notation for 2-amino-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?
The canonical SMILES for 2-amino-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is COc1ccc(CN(c2nc(N)nn3c(C#N)cnc23)C2CC2)cc1.
What is the InChIKey of 2-amino-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?
The InChIKey is MYQGKFRFMUAIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O/c1-25-14-6-2-11(3-7-14)10-23(12-4-5-12)16-15-20-9-13(8-18)24(15)22-17(19)21-16/h2-3,6-7,9,12H,4-5,10H2,1H3,(H2,19,22).
What are the key properties of 2-amino-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?
2-amino-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile has a molecular weight of 335.37 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is sourced from PubChem (CID 141386326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).