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

C21H29ClN10O2S — CID 121289480

About 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

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 (PubChem CID 121289480) has the molecular formula C21H29ClN10O2S and a molecular weight of 521.05 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 121289480
• Molecular Formula: C21H29ClN10O2S
• Molecular Weight: 521.05 g/mol
• Exact Mass: 520.19
• IUPAC Name: 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
• SMILES: CS(=O)(=O)N1CCN(c2cc(CN)cc(Nc3nc(NC4CC4)c4ncc(CN)n4n3)c2Cl)CC1
• InChI: InChI=1S/C21H29ClN10O2S/c1-35(33,34)31-6-4-30(5-7-31)17-9-13(10-23)8-16(18(17)22)27-21-28-19(26-14-2-3-14)20-25-12-15(11-24)32(20)29-21/h8-9,12,14H,2-7,10-11,23-24H2,1H3,(H2,26,27,28,29)
• InChIKey: NBSBVELZKNSDCC-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 159.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.05
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CS(=O)(=O)N1CCN(c2cc(CN)cc(Nc3nc(NC4CC4)c4ncc(CN)n4n3)c2Cl)CC1.

What is the InChIKey of 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?

The InChIKey is NBSBVELZKNSDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN10O2S/c1-35(33,34)31-6-4-30(5-7-31)17-9-13(10-23)8-16(18(17)22)27-21-28-19(26-14-2-3-14)20-25-12-15(11-24)32(20)29-21/h8-9,12,14H,2-7,10-11,23-24H2,1H3,(H2,26,27,28,29).

What are the key properties of 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?

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 has a molecular weight of 521.05 g/mol, XLogP of 1.09, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 121289480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).