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

C22H29ClN10 — CID 121289483

IUPAC7-(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
SMILESNCc1cc(Nc2nc(NC3CC3)c3ncc(CN)n3n2)c(Cl)c(N2CCN3CCC2C3)c1
InChIInChI=1S/C22H29ClN10/c23-19-17(7-13(9-24)8-18(19)32-6-5-31-4-3-15(32)12-31)28-22-29-20(27-14-1-2-14)21-26-11-16(10-25)33(21)30-22/h7-8,11,14-15H,1-6,9-10,12,24-25H2,(H2,27,28,29,30)
InChIKeyNBZGHYDRTJACRP-UHFFFAOYSA-N
MW469.00 g/mol
LogP1.91
Rot. Bonds7

About 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

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 (PubChem CID 121289483) 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-(1,4-diazabicyclo[3.2.1]octan-4-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-(1,4-diazabicyclo[3.2.1]octan-4-yl)phenyl]-4-N-cyclopropylimidazo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID121289483
Molecular FormulaC22H29ClN10
Molecular Weight469.00 g/mol
Exact Mass468.23
IUPAC Name7-(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
SMILESNCc1cc(Nc2nc(NC3CC3)c3ncc(CN)n3n2)c(Cl)c(N2CCN3CCC2C3)c1
InChIInChI=1S/C22H29ClN10/c23-19-17(7-13(9-24)8-18(19)32-6-5-31-4-3-15(32)12-31)28-22-29-20(27-14-1-2-14)21-26-11-16(10-25)33(21)30-22/h7-8,11,14-15H,1-6,9-10,12,24-25H2,(H2,27,28,29,30)
InChIKeyNBZGHYDRTJACRP-UHFFFAOYSA-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-(1,4-diazabicyclo[3.2.1]octan-4-yl)phenyl]-4-N-cyclopropylimidazo[2,1-f][1,2,4]triazine-2,4-diamine with MolForge

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Related Compounds

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
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
2-N-[2-chloro-5-(difluoromethoxy)-3-piperazin-1-ylphenyl]-4-N-cyclopropyl-7-isocyanoimidazo[2,1-f][1,2,4]triazine-2,4-diamine
CID 123408504
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
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
2-[2-chloro-5-cyano-3-[4-[1-(5-oxopyrrolidine-2-carbonyl)azetidin-3-yl]piperazin-1-yl]anilino]-4-(cyclopropylamino)imidazo[2,1-f][1,2,4]triazine-7-carbonitrile
CID 118253590
2-[[4-[2-chloro-5-cyano-3-[[4-(cyclopropylamino)-7-isocyanoimidazo[2,1-f][1,2,4]triazin-2-yl]amino]phenyl]piperazin-1-yl]amino]acetamide
CID 123191821
[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
N-[2-[4-[2-chloro-3-[[4-(cyclopropylamino)-7-methanimidoylimidazo[2,1-f][1,2,4]triazin-2-yl]amino]-5-methanimidoylphenyl]piperazin-1-yl]-2-oxoethyl]acetamide
CID 118263004

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCc1cc(Nc2nc(NC3CC3)c3ncc(CN)n3n2)c(Cl)c(N2CCN3CCC2C3)c1.
What is the InChIKey of 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?
The InChIKey is NBZGHYDRTJACRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN10/c23-19-17(7-13(9-24)8-18(19)32-6-5-31-4-3-15(32)12-31)28-22-29-20(27-14-1-2-14)21-26-11-16(10-25)33(21)30-22/h7-8,11,14-15H,1-6,9-10,12,24-25H2,(H2,27,28,29,30).
What are the key properties of 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?
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 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-(1,4-diazabicyclo[3.2.1]octan-4-yl)phenyl]-4-N-cyclopropylimidazo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 121289483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).