N-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-N-methylacetamide

C24H27ClN8O — CID 52939250

IUPACN-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-N-methylacetamide
SMILESCC(=O)N(C)N1CCN(c2nc3c(Cl)cccc3cc2[C@H](C)Nc2ncnn3cccc23)CC1
InChIInChI=1S/C24H27ClN8O/c1-16(28-23-21-8-5-9-33(21)27-15-26-23)19-14-18-6-4-7-20(25)22(18)29-24(19)31-10-12-32(13-11-31)30(3)17(2)34/h4-9,14-16H,10-13H2,1-3H3,(H,26,27,28)/t16-/m0/s1
InChIKeyOTAFWIBRNPBDGA-INIZCTEOSA-N
MW478.99 g/mol
LogP3.62
Rot. Bonds5

About N-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-N-methylacetamide

N-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-N-methylacetamide (PubChem CID 52939250) has the molecular formula C24H27ClN8O and a molecular weight of 478.99 g/mol. Its IUPAC name is N-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-N-methylacetamide
PubChem CID52939250
Molecular FormulaC24H27ClN8O
Molecular Weight478.99 g/mol
Exact Mass478.20
IUPAC NameN-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-N-methylacetamide
SMILESCC(=O)N(C)N1CCN(c2nc3c(Cl)cccc3cc2[C@H](C)Nc2ncnn3cccc23)CC1
InChIInChI=1S/C24H27ClN8O/c1-16(28-23-21-8-5-9-33(21)27-15-26-23)19-14-18-6-4-7-20(25)22(18)29-24(19)31-10-12-32(13-11-31)30(3)17(2)34/h4-9,14-16H,10-13H2,1-3H3,(H,26,27,28)/t16-/m0/s1
InChIKeyOTAFWIBRNPBDGA-INIZCTEOSA-N
XLogP3.62
TPSA81.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.99
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-N-methylacetamide?
The IUPAC name of N-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-N-methylacetamide (CID 52939250) is N-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-N-methylacetamide.
What is the SMILES notation for N-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-N-methylacetamide?
The canonical SMILES for N-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-N-methylacetamide is CC(=O)N(C)N1CCN(c2nc3c(Cl)cccc3cc2[C@H](C)Nc2ncnn3cccc23)CC1.
What is the InChIKey of N-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-N-methylacetamide?
The InChIKey is OTAFWIBRNPBDGA-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27ClN8O/c1-16(28-23-21-8-5-9-33(21)27-15-26-23)19-14-18-6-4-7-20(25)22(18)29-24(19)31-10-12-32(13-11-31)30(3)17(2)34/h4-9,14-16H,10-13H2,1-3H3,(H,26,27,28)/t16-/m0/s1.
What are the key properties of N-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-N-methylacetamide?
N-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-N-methylacetamide has a molecular weight of 478.99 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-chloro-3-[(1S)-1-(pyrrolo[2,1-f][1,2,4]triazin-4-ylamino)ethyl]quinolin-2-yl]piperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 52939250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).