2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methanesulfonyl chloride;bis(2-[1-(methylsulfonylmethyl)cyclopropyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine)

C68H69ClN16O6S3 — CID 158323534

IUPAC2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methanesulfonyl chloride;bis(2-[1-(methylsulfonylmethyl)cyclopropyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine)
SMILESCS(=O)(=O)CC1(c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)CC1.CS(=O)(=O)CC1(c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)CC1.CS(=O)(=O)Cl.NC1(c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)CC1
InChIInChI=1S/2C23H23N5O2S.C21H20N6.CH3ClO2S/c2*1-31(29,30)16-23(11-12-23)22-26-21(25-15-18-9-5-6-13-24-18)20-19(10-14-28(20)27-22)17-7-3-2-4-8-17;22-21(10-11-21)20-25-19(24-14-16-8-4-5-12-23-16)18-17(9-13-27(18)26-20)15-6-2-1-3-7-15;1-5(2,3)4/h2*2-10,13-14H,11-12,15-16H2,1H3,(H,25,26,27);1-9,12-13H,10-11,14,22H2,(H,24,25,26);1H3
InChIKeyGPDDJNLTXAGKOJ-UHFFFAOYSA-N
MW1338.06 g/mol
LogP10.50
Rot. Bonds19

About 2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methanesulfonyl chloride;bis(2-[1-(methylsulfonylmethyl)cyclopropyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine)

2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methanesulfonyl chloride;bis(2-[1-(methylsulfonylmethyl)cyclopropyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine) (PubChem CID 158323534) has the molecular formula C68H69ClN16O6S3 and a molecular weight of 1338.06 g/mol. Its IUPAC name is 2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methanesulfonyl chloride;bis(2-[1-(methylsulfonylmethyl)cyclopropyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine).

Molecular Properties

Compound Name2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methanesulfonyl chloride;bis(2-[1-(methylsulfonylmethyl)cyclopropyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine)
PubChem CID158323534
Molecular FormulaC68H69ClN16O6S3
Molecular Weight1338.06 g/mol
Exact Mass1336.44
IUPAC Name2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methanesulfonyl chloride;bis(2-[1-(methylsulfonylmethyl)cyclopropyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine)
SMILESCS(=O)(=O)CC1(c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)CC1.CS(=O)(=O)CC1(c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)CC1.CS(=O)(=O)Cl.NC1(c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)CC1
InChIInChI=1S/2C23H23N5O2S.C21H20N6.CH3ClO2S/c2*1-31(29,30)16-23(11-12-23)22-26-21(25-15-18-9-5-6-13-24-18)20-19(10-14-28(20)27-22)17-7-3-2-4-8-17;22-21(10-11-21)20-25-19(24-14-16-8-4-5-12-23-16)18-17(9-13-27(18)26-20)15-6-2-1-3-7-15;1-5(2,3)4/h2*2-10,13-14H,11-12,15-16H2,1H3,(H,25,26,27);1-9,12-13H,10-11,14,22H2,(H,24,25,26);1H3
InChIKeyGPDDJNLTXAGKOJ-UHFFFAOYSA-N
XLogP10.50
TPSA293.77 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001338.06
LogP ≤ 510.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze 2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methanesulfonyl chloride;bis(2-[1-(methylsulfonylmethyl)cyclopropyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine) with MolForge

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Related Compounds

US10544143, Example 464
CID 138686396
US10544143, Example 165
CID 138686488
US10544143, Example 4
CID 138686930
US10544143, Example 87
CID 138686969
US10544143, Example 465
CID 138686567
US10544143, Example 1043
CID 138686696
US10730877, Example 781
CID 138686725
US10730877, Example 770
CID 138725459
US10544143, Example 770
CID 141685180
US10544143, Example 781
CID 141685220
US11053244, Example 770
CID 158051481
US11053244, Example 781
CID 158051482

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methanesulfonyl chloride;bis(2-[1-(methylsulfonylmethyl)cyclopropyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine)?
The IUPAC name of 2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methanesulfonyl chloride;bis(2-[1-(methylsulfonylmethyl)cyclopropyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine) (CID 158323534) is 2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methanesulfonyl chloride;bis(2-[1-(methylsulfonylmethyl)cyclopropyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine).
What is the SMILES notation for 2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methanesulfonyl chloride;bis(2-[1-(methylsulfonylmethyl)cyclopropyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine)?
The canonical SMILES for 2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methanesulfonyl chloride;bis(2-[1-(methylsulfonylmethyl)cyclopropyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine) is CS(=O)(=O)CC1(c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)CC1.CS(=O)(=O)CC1(c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)CC1.CS(=O)(=O)Cl.NC1(c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)CC1.
What is the InChIKey of 2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methanesulfonyl chloride;bis(2-[1-(methylsulfonylmethyl)cyclopropyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine)?
The InChIKey is GPDDJNLTXAGKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H23N5O2S.C21H20N6.CH3ClO2S/c2*1-31(29,30)16-23(11-12-23)22-26-21(25-15-18-9-5-6-13-24-18)20-19(10-14-28(20)27-22)17-7-3-2-4-8-17;22-21(10-11-21)20-25-19(24-14-16-8-4-5-12-23-16)18-17(9-13-27(18)26-20)15-6-2-1-3-7-15;1-5(2,3)4/h2*2-10,13-14H,11-12,15-16H2,1H3,(H,25,26,27);1-9,12-13H,10-11,14,22H2,(H,24,25,26);1H3.
What are the key properties of 2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methanesulfonyl chloride;bis(2-[1-(methylsulfonylmethyl)cyclopropyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine)?
2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methanesulfonyl chloride;bis(2-[1-(methylsulfonylmethyl)cyclopropyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine) has a molecular weight of 1338.06 g/mol, XLogP of 10.50, 19 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminocyclopropyl)-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine;methanesulfonyl chloride;bis(2-[1-(methylsulfonylmethyl)cyclopropyl]-5-phenyl-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine) is sourced from PubChem (CID 158323534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).