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

C27H24ClN9O — CID 86708598

IUPAC2-[3-(azetidin-3-yl)-2-chloro-5-cyanoanilino]-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
SMILESCOc1ccc(CN(c2nc(Nc3cc(C#N)cc(C4CNC4)c3Cl)nn3c(C#N)cnc23)C2CC2)cc1
InChIInChI=1S/C27H24ClN9O/c1-38-21-6-2-16(3-7-21)15-36(19-4-5-19)26-25-32-14-20(11-30)37(25)35-27(34-26)33-23-9-17(10-29)8-22(24(23)28)18-12-31-13-18/h2-3,6-9,14,18-19,31H,4-5,12-13,15H2,1H3,(H,33,35)
InChIKeyNJKVNZUEYIIIAQ-UHFFFAOYSA-N
MW526.00 g/mol
LogP4.13
Rot. Bonds8

About 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

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 (PubChem CID 86708598) has the molecular formula C27H24ClN9O and a molecular weight of 526.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3-(azetidin-3-yl)-2-chloro-5-cyanoanilino]-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
PubChem CID86708598
Molecular FormulaC27H24ClN9O
Molecular Weight526.00 g/mol
Exact Mass525.18
IUPAC Name2-[3-(azetidin-3-yl)-2-chloro-5-cyanoanilino]-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
SMILESCOc1ccc(CN(c2nc(Nc3cc(C#N)cc(C4CNC4)c3Cl)nn3c(C#N)cnc23)C2CC2)cc1
InChIInChI=1S/C27H24ClN9O/c1-38-21-6-2-16(3-7-21)15-36(19-4-5-19)26-25-32-14-20(11-30)37(25)35-27(34-26)33-23-9-17(10-29)8-22(24(23)28)18-12-31-13-18/h2-3,6-9,14,18-19,31H,4-5,12-13,15H2,1H3,(H,33,35)
InChIKeyNJKVNZUEYIIIAQ-UHFFFAOYSA-N
XLogP4.13
TPSA127.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.00
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN(c2nc(Nc3cc(C#N)cc(C4CNC4)c3Cl)nn3c(C#N)cnc23)C2CC2)cc1.
What is the InChIKey of 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?
The InChIKey is NJKVNZUEYIIIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN9O/c1-38-21-6-2-16(3-7-21)15-36(19-4-5-19)26-25-32-14-20(11-30)37(25)35-27(34-26)33-23-9-17(10-29)8-22(24(23)28)18-12-31-13-18/h2-3,6-9,14,18-19,31H,4-5,12-13,15H2,1H3,(H,33,35).
What are the key properties of 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?
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 has a molecular weight of 526.00 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86708598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).