4-[5-methyl-6-(4-methylsulfonylpiperazin-1-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline

C22H29N7O3S — CID 150825332

IUPAC4-[5-methyl-6-(4-methylsulfonylpiperazin-1-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline
SMILESCc1c(N2CCN(S(C)(=O)=O)CC2)cn2nc(-c3ccc(N)cc3)nc(N3CCOCC3)c12
InChIInChI=1S/C22H29N7O3S/c1-16-19(26-7-9-28(10-8-26)33(2,30)31)15-29-20(16)22(27-11-13-32-14-12-27)24-21(25-29)17-3-5-18(23)6-4-17/h3-6,15H,7-14,23H2,1-2H3
InChIKeyKKUMIPFGGNHZBX-UHFFFAOYSA-N
MW471.59 g/mol
LogP1.21
Rot. Bonds4

About 4-[5-methyl-6-(4-methylsulfonylpiperazin-1-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline

4-[5-methyl-6-(4-methylsulfonylpiperazin-1-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline (PubChem CID 150825332) has the molecular formula C22H29N7O3S and a molecular weight of 471.59 g/mol. Its IUPAC name is 4-[5-methyl-6-(4-methylsulfonylpiperazin-1-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline.

Molecular Properties

Compound Name4-[5-methyl-6-(4-methylsulfonylpiperazin-1-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline
PubChem CID150825332
Molecular FormulaC22H29N7O3S
Molecular Weight471.59 g/mol
Exact Mass471.21
IUPAC Name4-[5-methyl-6-(4-methylsulfonylpiperazin-1-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline
SMILESCc1c(N2CCN(S(C)(=O)=O)CC2)cn2nc(-c3ccc(N)cc3)nc(N3CCOCC3)c12
InChIInChI=1S/C22H29N7O3S/c1-16-19(26-7-9-28(10-8-26)33(2,30)31)15-29-20(16)22(27-11-13-32-14-12-27)24-21(25-29)17-3-5-18(23)6-4-17/h3-6,15H,7-14,23H2,1-2H3
InChIKeyKKUMIPFGGNHZBX-UHFFFAOYSA-N
XLogP1.21
TPSA109.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline
CID 46180663
4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)aniline
CID 89181841
2-[[4-(4-aminophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde
CID 123222432
2-[2-(4-aminophenyl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-7-yl]propan-2-ol
CID 145420416
1-(hydroxymethylamino)propan-2-ol;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline
CID 145420371
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]urea
CID 53330034
5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrazolo[5,1-f][1,2,4]triazin-2-yl]pyrimidin-2-amine
CID 118213798
5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 46180604
4-(7-morpholin-4-yl-[1,3]oxazolo[5,4-d]pyrimidin-5-yl)aniline
CID 68761453
6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine
CID 118234761
4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)aniline
CID 46201892
5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-yl-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 70793818

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-6-(4-methylsulfonylpiperazin-1-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline?
The IUPAC name of 4-[5-methyl-6-(4-methylsulfonylpiperazin-1-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline (CID 150825332) is 4-[5-methyl-6-(4-methylsulfonylpiperazin-1-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline.
What is the SMILES notation for 4-[5-methyl-6-(4-methylsulfonylpiperazin-1-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline?
The canonical SMILES for 4-[5-methyl-6-(4-methylsulfonylpiperazin-1-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline is Cc1c(N2CCN(S(C)(=O)=O)CC2)cn2nc(-c3ccc(N)cc3)nc(N3CCOCC3)c12.
What is the InChIKey of 4-[5-methyl-6-(4-methylsulfonylpiperazin-1-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline?
The InChIKey is KKUMIPFGGNHZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3S/c1-16-19(26-7-9-28(10-8-26)33(2,30)31)15-29-20(16)22(27-11-13-32-14-12-27)24-21(25-29)17-3-5-18(23)6-4-17/h3-6,15H,7-14,23H2,1-2H3.
What are the key properties of 4-[5-methyl-6-(4-methylsulfonylpiperazin-1-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline?
4-[5-methyl-6-(4-methylsulfonylpiperazin-1-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline has a molecular weight of 471.59 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-6-(4-methylsulfonylpiperazin-1-yl)-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]aniline is sourced from PubChem (CID 150825332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).