5-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine

C16H23N9O3S — CID 58507918

IUPAC5-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(c2nc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C16H23N9O3S/c1-29(26,27)25-4-2-23(3-5-25)15-20-13(12-10-18-14(17)19-11-12)21-16(22-15)24-6-8-28-9-7-24/h10-11H,2-9H2,1H3,(H2,17,18,19)
InChIKeyJZIXRBDWUBXDGG-UHFFFAOYSA-N
MW421.49 g/mol
LogP-1.17
Rot. Bonds4

About 5-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine

5-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine (PubChem CID 58507918) has the molecular formula C16H23N9O3S and a molecular weight of 421.49 g/mol. Its IUPAC name is 5-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine
PubChem CID58507918
Molecular FormulaC16H23N9O3S
Molecular Weight421.49 g/mol
Exact Mass421.16
IUPAC Name5-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(c2nc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C16H23N9O3S/c1-29(26,27)25-4-2-23(3-5-25)15-20-13(12-10-18-14(17)19-11-12)21-16(22-15)24-6-8-28-9-7-24/h10-11H,2-9H2,1H3,(H2,17,18,19)
InChIKeyJZIXRBDWUBXDGG-UHFFFAOYSA-N
XLogP-1.17
TPSA143.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine (CID 58507918) is 5-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine is CS(=O)(=O)N1CCN(c2nc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)CC1.
What is the InChIKey of 5-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine?
The InChIKey is JZIXRBDWUBXDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N9O3S/c1-29(26,27)25-4-2-23(3-5-25)15-20-13(12-10-18-14(17)19-11-12)21-16(22-15)24-6-8-28-9-7-24/h10-11H,2-9H2,1H3,(H2,17,18,19).
What are the key properties of 5-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine?
5-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine has a molecular weight of 421.49 g/mol, XLogP of -1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 58507918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).