4-[6-[(4-methylsulfinylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]morpholine

C23H28N8O2S — CID 123939923

IUPAC4-[6-[(4-methylsulfinylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]morpholine
SMILESCS(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4ccnc5[nH]ccc45)nn3c2)CC1
InChIInChI=1S/C23H28N8O2S/c1-34(32)30-8-6-28(7-9-30)15-17-14-20-23(29-10-12-33-13-11-29)26-22(27-31(20)16-17)19-3-5-25-21-18(19)2-4-24-21/h2-5,14,16H,6-13,15H2,1H3,(H,24,25)
InChIKeyNLIOHZVMFJHBBN-UHFFFAOYSA-N
MW480.60 g/mol
LogP1.52
Rot. Bonds5

About 4-[6-[(4-methylsulfinylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]morpholine

4-[6-[(4-methylsulfinylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]morpholine (PubChem CID 123939923) has the molecular formula C23H28N8O2S and a molecular weight of 480.60 g/mol. Its IUPAC name is 4-[6-[(4-methylsulfinylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]morpholine.

Molecular Properties

Compound Name4-[6-[(4-methylsulfinylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]morpholine
PubChem CID123939923
Molecular FormulaC23H28N8O2S
Molecular Weight480.60 g/mol
Exact Mass480.21
IUPAC Name4-[6-[(4-methylsulfinylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]morpholine
SMILESCS(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4ccnc5[nH]ccc45)nn3c2)CC1
InChIInChI=1S/C23H28N8O2S/c1-34(32)30-8-6-28(7-9-30)15-17-14-20-23(29-10-12-33-13-11-29)26-22(27-31(20)16-17)19-3-5-25-21-18(19)2-4-24-21/h2-5,14,16H,6-13,15H2,1H3,(H,24,25)
InChIKeyNLIOHZVMFJHBBN-UHFFFAOYSA-N
XLogP1.52
TPSA94.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[6-[(4-methylsulfinylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]morpholine with MolForge

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Related Compounds

(2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 121300715
2-methyl-2-[4-[[7-methyl-4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]propanamide
CID 59605479
(E)-1-[4-[[4-morpholin-4-yl-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione
CID 58441294
ethyl N-[5-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
CID 118084846
1-methyl-3-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]urea
CID 162666109
methyl N-[5-[4-morpholin-4-yl-6-[[4-[2-(prop-2-enoylamino)pyridine-4-carbonyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
CID 165135989
N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]prop-2-enamide
CID 162645185
ethyl N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
CID 72549796
N-[5-[4-morpholin-4-yl-6-[[4-[(Z)-4-oxohept-5-enoyl]piperazin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]propanamide
CID 164979516
methyl N-[5-[6-[[4-[(Z)-1-hydroxy-4-oxohept-5-enyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
CID 174359394
1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea
CID 118084841
1-[5-[6-[[4-[(Z)-1-hydroxy-4-oxohept-5-enyl]piperazin-1-yl]methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]-3-methylurea
CID 174359420

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(4-methylsulfinylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]morpholine?
The IUPAC name of 4-[6-[(4-methylsulfinylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]morpholine (CID 123939923) is 4-[6-[(4-methylsulfinylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]morpholine.
What is the SMILES notation for 4-[6-[(4-methylsulfinylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]morpholine?
The canonical SMILES for 4-[6-[(4-methylsulfinylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]morpholine is CS(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4ccnc5[nH]ccc45)nn3c2)CC1.
What is the InChIKey of 4-[6-[(4-methylsulfinylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]morpholine?
The InChIKey is NLIOHZVMFJHBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O2S/c1-34(32)30-8-6-28(7-9-30)15-17-14-20-23(29-10-12-33-13-11-29)26-22(27-31(20)16-17)19-3-5-25-21-18(19)2-4-24-21/h2-5,14,16H,6-13,15H2,1H3,(H,24,25).
What are the key properties of 4-[6-[(4-methylsulfinylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]morpholine?
4-[6-[(4-methylsulfinylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]morpholine has a molecular weight of 480.60 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(4-methylsulfinylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]morpholine is sourced from PubChem (CID 123939923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).