7-(aminomethyl)-2-N-[5-(aminomethyl)-2-chloro-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-N-cyclopropylimidazo[2,1-f][1,2,4]triazine-2,4-diamine

C22H29ClN10 — CID 121289481

IUPAC7-(aminomethyl)-2-N-[5-(aminomethyl)-2-chloro-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-N-cyclopropylimidazo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCN1C[C@H]2C[C@@H]1CN2c1cc(CN)cc(Nc2nc(NC3CC3)c3ncc(CN)n3n2)c1Cl
InChIInChI=1S/C22H29ClN10/c1-31-10-15-6-14(31)11-32(15)18-5-12(7-24)4-17(19(18)23)28-22-29-20(27-13-2-3-13)21-26-9-16(8-25)33(21)30-22/h4-5,9,13-15H,2-3,6-8,10-11,24-25H2,1H3,(H2,27,28,29,30)/t14-,15-/m1/s1
InChIKeyKJLPNMBBIRGGTO-HUUCEWRRSA-N
MW469.00 g/mol
LogP1.91
Rot. Bonds7

About 7-(aminomethyl)-2-N-[5-(aminomethyl)-2-chloro-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-N-cyclopropylimidazo[2,1-f][1,2,4]triazine-2,4-diamine

7-(aminomethyl)-2-N-[5-(aminomethyl)-2-chloro-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-N-cyclopropylimidazo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 121289481) has the molecular formula C22H29ClN10 and a molecular weight of 469.00 g/mol. Its IUPAC name is 7-(aminomethyl)-2-N-[5-(aminomethyl)-2-chloro-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-N-cyclopropylimidazo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name7-(aminomethyl)-2-N-[5-(aminomethyl)-2-chloro-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-N-cyclopropylimidazo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID121289481
Molecular FormulaC22H29ClN10
Molecular Weight469.00 g/mol
Exact Mass468.23
IUPAC Name7-(aminomethyl)-2-N-[5-(aminomethyl)-2-chloro-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-N-cyclopropylimidazo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESCN1C[C@H]2C[C@@H]1CN2c1cc(CN)cc(Nc2nc(NC3CC3)c3ncc(CN)n3n2)c1Cl
InChIInChI=1S/C22H29ClN10/c1-31-10-15-6-14(31)11-32(15)18-5-12(7-24)4-17(19(18)23)28-22-29-20(27-13-2-3-13)21-26-9-16(8-25)33(21)30-22/h4-5,9,13-15H,2-3,6-8,10-11,24-25H2,1H3,(H2,27,28,29,30)/t14-,15-/m1/s1
InChIKeyKJLPNMBBIRGGTO-HUUCEWRRSA-N
XLogP1.91
TPSA125.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.00
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-(aminomethyl)-2-N-[5-(aminomethyl)-2-chloro-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-N-cyclopropylimidazo[2,1-f][1,2,4]triazine-2,4-diamine 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

7-(aminomethyl)-2-N-[5-(aminomethyl)-2-chloro-3-(1,4-diazabicyclo[3.2.1]octan-4-yl)phenyl]-4-N-cyclopropylimidazo[2,1-f][1,2,4]triazine-2,4-diamine
CID 121289483
7-(aminomethyl)-2-N-[5-(aminomethyl)-2-chloro-3-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N-cyclopropylimidazo[2,1-f][1,2,4]triazine-2,4-diamine
CID 121289480
2-[(2S)-4-[5-(aminomethyl)-3-[[7-(aminomethyl)-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-2-chlorophenyl]morpholin-2-yl]propan-2-ol
CID 121289526
4-chloro-3-[[4-(cyclopropylamino)-7-methylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(1-methylpiperidin-4-yl)benzonitrile
CID 123854476
2-[2-chloro-5-cyano-3-[4-(3,3-difluoropropyl)piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
CID 118253536
[4-chloro-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[3-(4-methoxypiperidin-1-yl)azetidin-1-yl]phenyl]-methylcarbamic acid
CID 130364307
4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-[(dimethylamino)methyl]benzonitrile
CID 123269446
3-[(7R,8aR)-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-chloro-5-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]benzonitrile
CID 123623911
4-chloro-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-(4-methyl-2-oxo-1,4-diazepan-1-yl)benzonitrile
CID 123209640
[4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]-methylcarbamic acid
CID 130364292
(1-methylpiperidin-4-yl) N-[1-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]-3-hydroxypiperidin-4-yl]carbamate
CID 123702394
4-[2-chloro-5-cyano-3-[[7-cyano-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazine-1-carboxylic acid
CID 130364242

Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-2-N-[5-(aminomethyl)-2-chloro-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-N-cyclopropylimidazo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 7-(aminomethyl)-2-N-[5-(aminomethyl)-2-chloro-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-N-cyclopropylimidazo[2,1-f][1,2,4]triazine-2,4-diamine (CID 121289481) is 7-(aminomethyl)-2-N-[5-(aminomethyl)-2-chloro-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-N-cyclopropylimidazo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 7-(aminomethyl)-2-N-[5-(aminomethyl)-2-chloro-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-N-cyclopropylimidazo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 7-(aminomethyl)-2-N-[5-(aminomethyl)-2-chloro-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-N-cyclopropylimidazo[2,1-f][1,2,4]triazine-2,4-diamine is CN1C[C@H]2C[C@@H]1CN2c1cc(CN)cc(Nc2nc(NC3CC3)c3ncc(CN)n3n2)c1Cl.
What is the InChIKey of 7-(aminomethyl)-2-N-[5-(aminomethyl)-2-chloro-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-N-cyclopropylimidazo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is KJLPNMBBIRGGTO-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H29ClN10/c1-31-10-15-6-14(31)11-32(15)18-5-12(7-24)4-17(19(18)23)28-22-29-20(27-13-2-3-13)21-26-9-16(8-25)33(21)30-22/h4-5,9,13-15H,2-3,6-8,10-11,24-25H2,1H3,(H2,27,28,29,30)/t14-,15-/m1/s1.
What are the key properties of 7-(aminomethyl)-2-N-[5-(aminomethyl)-2-chloro-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-N-cyclopropylimidazo[2,1-f][1,2,4]triazine-2,4-diamine?
7-(aminomethyl)-2-N-[5-(aminomethyl)-2-chloro-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-N-cyclopropylimidazo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 469.00 g/mol, XLogP of 1.91, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethyl)-2-N-[5-(aminomethyl)-2-chloro-3-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-4-N-cyclopropylimidazo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 121289481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).