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

C32H32ClN11O2 — CID 118253573

IUPAC2-[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
SMILESCOc1ccc(CN(c2nc(Nc3cc(C#N)cc(N4CCN5CCN(C)C(=O)C5C4)c3Cl)nn3c(C#N)cnc23)C2CC2)cc1
InChIInChI=1S/C32H32ClN11O2/c1-40-9-10-41-11-12-42(19-27(41)31(40)45)26-14-21(15-34)13-25(28(26)33)37-32-38-30(29-36-17-23(16-35)44(29)39-32)43(22-5-6-22)18-20-3-7-24(46-2)8-4-20/h3-4,7-8,13-14,17,22,27H,5-6,9-12,18-19H2,1-2H3,(H,37,39)
InChIKeyVMDBGGWFLALYMM-UHFFFAOYSA-N
MW638.14 g/mol
LogP3.40
Rot. Bonds8

About 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

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 (PubChem CID 118253573) has the molecular formula C32H32ClN11O2 and a molecular weight of 638.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID118253573
Molecular FormulaC32H32ClN11O2
Molecular Weight638.14 g/mol
Exact Mass637.24
IUPAC Name2-[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
SMILESCOc1ccc(CN(c2nc(Nc3cc(C#N)cc(N4CCN5CCN(C)C(=O)C5C4)c3Cl)nn3c(C#N)cnc23)C2CC2)cc1
InChIInChI=1S/C32H32ClN11O2/c1-40-9-10-41-11-12-42(19-27(41)31(40)45)26-14-21(15-34)13-25(28(26)33)37-32-38-30(29-36-17-23(16-35)44(29)39-32)43(22-5-6-22)18-20-3-7-24(46-2)8-4-20/h3-4,7-8,13-14,17,22,27H,5-6,9-12,18-19H2,1-2H3,(H,37,39)
InChIKeyVMDBGGWFLALYMM-UHFFFAOYSA-N
XLogP3.40
TPSA141.95 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.14
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[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
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
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
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
tert-butyl 4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 129057487
(2S)-2-[4-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]propanamide
CID 129057489
2-amino-4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
CID 141386326
2-bis(phenylmethoxy)phosphoryloxy-2-[(3R,4R)-1-[2-chloro-5-cyano-3-[[7-cyano-4-[ethyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-4-(methoxycarbonylamino)piperidin-3-yl]propanoate
CID 131732397
2-[2-chloro-5-cyano-3-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]anilino]-4-(ethylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
CID 86708600
4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
CID 131743274
methyl 6-[2-chloro-5-cyano-3-[[7-cyano-4-(ethylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[3,4-b][1,4]oxazine-1-carboxylate
CID 123235192

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN(c2nc(Nc3cc(C#N)cc(N4CCN5CCN(C)C(=O)C5C4)c3Cl)nn3c(C#N)cnc23)C2CC2)cc1.
What is the InChIKey of 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?
The InChIKey is VMDBGGWFLALYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN11O2/c1-40-9-10-41-11-12-42(19-27(41)31(40)45)26-14-21(15-34)13-25(28(26)33)37-32-38-30(29-36-17-23(16-35)44(29)39-32)43(22-5-6-22)18-20-3-7-24(46-2)8-4-20/h3-4,7-8,13-14,17,22,27H,5-6,9-12,18-19H2,1-2H3,(H,37,39).
What are the key properties of 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?
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 has a molecular weight of 638.14 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118253573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).