2-[[4-(4-aminophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde

C20H28N8O4S — CID 123222432

IUPAC2-[[4-(4-aminophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde
SMILESCS(=O)(=O)N1CCN(C(C=O)Nc2nc(-c3ccc(N)cc3)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C20H28N8O4S/c1-33(30,31)28-8-6-26(7-9-28)17(14-29)22-19-23-18(15-2-4-16(21)5-3-15)24-20(25-19)27-10-12-32-13-11-27/h2-5,14,17H,6-13,21H2,1H3,(H,22,23,24,25)
InChIKeyRDXBXSMSNDCSDD-UHFFFAOYSA-N
MW476.56 g/mol
LogP-0.53
Rot. Bonds7

About 2-[[4-(4-aminophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde

2-[[4-(4-aminophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde (PubChem CID 123222432) has the molecular formula C20H28N8O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is 2-[[4-(4-aminophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-[[4-(4-aminophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde
PubChem CID123222432
Molecular FormulaC20H28N8O4S
Molecular Weight476.56 g/mol
Exact Mass476.20
IUPAC Name2-[[4-(4-aminophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde
SMILESCS(=O)(=O)N1CCN(C(C=O)Nc2nc(-c3ccc(N)cc3)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C20H28N8O4S/c1-33(30,31)28-8-6-26(7-9-28)17(14-29)22-19-23-18(15-2-4-16(21)5-3-15)24-20(25-19)27-10-12-32-13-11-27/h2-5,14,17H,6-13,21H2,1H3,(H,22,23,24,25)
InChIKeyRDXBXSMSNDCSDD-UHFFFAOYSA-N
XLogP-0.53
TPSA146.88 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-aminophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde?
The IUPAC name of 2-[[4-(4-aminophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde (CID 123222432) is 2-[[4-(4-aminophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde.
What is the SMILES notation for 2-[[4-(4-aminophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde?
The canonical SMILES for 2-[[4-(4-aminophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde is CS(=O)(=O)N1CCN(C(C=O)Nc2nc(-c3ccc(N)cc3)nc(N3CCOCC3)n2)CC1.
What is the InChIKey of 2-[[4-(4-aminophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde?
The InChIKey is RDXBXSMSNDCSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8O4S/c1-33(30,31)28-8-6-26(7-9-28)17(14-29)22-19-23-18(15-2-4-16(21)5-3-15)24-20(25-19)27-10-12-32-13-11-27/h2-5,14,17H,6-13,21H2,1H3,(H,22,23,24,25).
What are the key properties of 2-[[4-(4-aminophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde?
2-[[4-(4-aminophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde has a molecular weight of 476.56 g/mol, XLogP of -0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-aminophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)acetaldehyde is sourced from PubChem (CID 123222432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).