N-(2-aminophenyl)-4-[[4-(piperidin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide

C25H27N7OS — CID 146868953

IUPACN-(2-aminophenyl)-4-[[4-(piperidin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CSc2nc(NC3CCNCC3)c3cccn3n2)cc1
InChIInChI=1S/C25H27N7OS/c26-20-4-1-2-5-21(20)29-24(33)18-9-7-17(8-10-18)16-34-25-30-23(22-6-3-15-32(22)31-25)28-19-11-13-27-14-12-19/h1-10,15,19,27H,11-14,16,26H2,(H,29,33)(H,28,30,31)
InChIKeySNLJCHASPXRHNQ-UHFFFAOYSA-N
MW473.61 g/mol
LogP4.02
Rot. Bonds7

About N-(2-aminophenyl)-4-[[4-(piperidin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide

N-(2-aminophenyl)-4-[[4-(piperidin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide (PubChem CID 146868953) has the molecular formula C25H27N7OS and a molecular weight of 473.61 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[4-(piperidin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[4-(piperidin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide
PubChem CID146868953
Molecular FormulaC25H27N7OS
Molecular Weight473.61 g/mol
Exact Mass473.20
IUPAC NameN-(2-aminophenyl)-4-[[4-(piperidin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CSc2nc(NC3CCNCC3)c3cccn3n2)cc1
InChIInChI=1S/C25H27N7OS/c26-20-4-1-2-5-21(20)29-24(33)18-9-7-17(8-10-18)16-34-25-30-23(22-6-3-15-32(22)31-25)28-19-11-13-27-14-12-19/h1-10,15,19,27H,11-14,16,26H2,(H,29,33)(H,28,30,31)
InChIKeySNLJCHASPXRHNQ-UHFFFAOYSA-N
XLogP4.02
TPSA109.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[4-(piperidin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[4-(piperidin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide (CID 146868953) is N-(2-aminophenyl)-4-[[4-(piperidin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[4-(piperidin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[4-(piperidin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CSc2nc(NC3CCNCC3)c3cccn3n2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[4-(piperidin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide?
The InChIKey is SNLJCHASPXRHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7OS/c26-20-4-1-2-5-21(20)29-24(33)18-9-7-17(8-10-18)16-34-25-30-23(22-6-3-15-32(22)31-25)28-19-11-13-27-14-12-19/h1-10,15,19,27H,11-14,16,26H2,(H,29,33)(H,28,30,31).
What are the key properties of N-(2-aminophenyl)-4-[[4-(piperidin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide?
N-(2-aminophenyl)-4-[[4-(piperidin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide has a molecular weight of 473.61 g/mol, XLogP of 4.02, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[4-(piperidin-4-ylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 146868953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).