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2-[2-chloro-5-cyano-3-[4-[(3-methyloxetan-3-yl)methyl]piperazin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile

C24H27ClN10O — CID 118253506

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[2-chloro-5-cyano-3-[4-[(3-methyloxetan-3-yl)methyl]piperazin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
SMILESCCNc1nc(Nc2cc(C#N)cc(N3CCN(CC4(C)COC4)CC3)c2Cl)nn2c(C#N)cnc12
InChIInChI=1S/C24H27ClN10O/c1-3-28-21-22-29-12-17(11-27)35(22)32-23(31-21)30-18-8-16(10-26)9-19(20(18)25)34-6-4-33(5-7-34)13-24(2)14-36-15-24/h8-9,12H,3-7,13-15H2,1-2H3,(H2,28,30,31,32)
InChIKeyXVBAKKZKFQHORW-UHFFFAOYSA-N
MW507.00 g/mol
LogP2.85
Rot. Bonds7

About 2-[2-chloro-5-cyano-3-[4-[(3-methyloxetan-3-yl)methyl]piperazin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile

2-[2-chloro-5-cyano-3-[4-[(3-methyloxetan-3-yl)methyl]piperazin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (PubChem CID 118253506) has the molecular formula C24H27ClN10O and a molecular weight of 507.00 g/mol. Its IUPAC name is 2-[2-chloro-5-cyano-3-[4-[(3-methyloxetan-3-yl)methyl]piperazin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile.

Molecular Properties

Compound Name2-[2-chloro-5-cyano-3-[4-[(3-methyloxetan-3-yl)methyl]piperazin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
PubChem CID118253506
Molecular FormulaC24H27ClN10O
Molecular Weight507.00 g/mol
Exact Mass506.21
IUPAC Name2-[2-chloro-5-cyano-3-[4-[(3-methyloxetan-3-yl)methyl]piperazin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
SMILESCCNc1nc(Nc2cc(C#N)cc(N3CCN(CC4(C)COC4)CC3)c2Cl)nn2c(C#N)cnc12
InChIInChI=1S/C24H27ClN10O/c1-3-28-21-22-29-12-17(11-27)35(22)32-23(31-21)30-18-8-16(10-26)9-19(20(18)25)34-6-4-33(5-7-34)13-24(2)14-36-15-24/h8-9,12H,3-7,13-15H2,1-2H3,(H2,28,30,31,32)
InChIKeyXVBAKKZKFQHORW-UHFFFAOYSA-N
XLogP2.85
TPSA130.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.00
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-[2-chloro-5-cyano-3-[4-[(3-methyloxetan-3-yl)methyl]piperazin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?
The IUPAC name of 2-[2-chloro-5-cyano-3-[4-[(3-methyloxetan-3-yl)methyl]piperazin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile (CID 118253506) is 2-[2-chloro-5-cyano-3-[4-[(3-methyloxetan-3-yl)methyl]piperazin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile.
What is the SMILES notation for 2-[2-chloro-5-cyano-3-[4-[(3-methyloxetan-3-yl)methyl]piperazin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?
The canonical SMILES for 2-[2-chloro-5-cyano-3-[4-[(3-methyloxetan-3-yl)methyl]piperazin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is CCNc1nc(Nc2cc(C#N)cc(N3CCN(CC4(C)COC4)CC3)c2Cl)nn2c(C#N)cnc12.
What is the InChIKey of 2-[2-chloro-5-cyano-3-[4-[(3-methyloxetan-3-yl)methyl]piperazin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?
The InChIKey is XVBAKKZKFQHORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN10O/c1-3-28-21-22-29-12-17(11-27)35(22)32-23(31-21)30-18-8-16(10-26)9-19(20(18)25)34-6-4-33(5-7-34)13-24(2)14-36-15-24/h8-9,12H,3-7,13-15H2,1-2H3,(H2,28,30,31,32).
What are the key properties of 2-[2-chloro-5-cyano-3-[4-[(3-methyloxetan-3-yl)methyl]piperazin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile?
2-[2-chloro-5-cyano-3-[4-[(3-methyloxetan-3-yl)methyl]piperazin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile has a molecular weight of 507.00 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-cyano-3-[4-[(3-methyloxetan-3-yl)methyl]piperazin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile is sourced from PubChem (CID 118253506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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