N-[4-[amino-[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methyl]cyclohexyl]-N-methylmorpholine-4-sulfonamide

C22H40N8O4S — CID 54538270

IUPACN-[4-[amino-[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methyl]cyclohexyl]-N-methylmorpholine-4-sulfonamide
SMILESCC(C)Nc1nc(C(N)C2CCC(N(C)S(=O)(=O)N3CCOCC3)CC2)nc(N2CCOCC2)n1
InChIInChI=1S/C22H40N8O4S/c1-16(2)24-21-25-20(26-22(27-21)29-8-12-33-13-9-29)19(23)17-4-6-18(7-5-17)28(3)35(31,32)30-10-14-34-15-11-30/h16-19H,4-15,23H2,1-3H3,(H,24,25,26,27)
InChIKeyZBHXXMWMCZEXJY-UHFFFAOYSA-N
MW512.68 g/mol
LogP0.60
Rot. Bonds8

About N-[4-[amino-[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methyl]cyclohexyl]-N-methylmorpholine-4-sulfonamide

N-[4-[amino-[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methyl]cyclohexyl]-N-methylmorpholine-4-sulfonamide (PubChem CID 54538270) has the molecular formula C22H40N8O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is N-[4-[amino-[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methyl]cyclohexyl]-N-methylmorpholine-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[amino-[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methyl]cyclohexyl]-N-methylmorpholine-4-sulfonamide
PubChem CID54538270
Molecular FormulaC22H40N8O4S
Molecular Weight512.68 g/mol
Exact Mass512.29
IUPAC NameN-[4-[amino-[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methyl]cyclohexyl]-N-methylmorpholine-4-sulfonamide
SMILESCC(C)Nc1nc(C(N)C2CCC(N(C)S(=O)(=O)N3CCOCC3)CC2)nc(N2CCOCC2)n1
InChIInChI=1S/C22H40N8O4S/c1-16(2)24-21-25-20(26-22(27-21)29-8-12-33-13-9-29)19(23)17-4-6-18(7-5-17)28(3)35(31,32)30-10-14-34-15-11-30/h16-19H,4-15,23H2,1-3H3,(H,24,25,26,27)
InChIKeyZBHXXMWMCZEXJY-UHFFFAOYSA-N
XLogP0.60
TPSA139.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[amino-[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methyl]cyclohexyl]-N-methylmorpholine-4-sulfonamide?
The IUPAC name of N-[4-[amino-[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methyl]cyclohexyl]-N-methylmorpholine-4-sulfonamide (CID 54538270) is N-[4-[amino-[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methyl]cyclohexyl]-N-methylmorpholine-4-sulfonamide.
What is the SMILES notation for N-[4-[amino-[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methyl]cyclohexyl]-N-methylmorpholine-4-sulfonamide?
The canonical SMILES for N-[4-[amino-[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methyl]cyclohexyl]-N-methylmorpholine-4-sulfonamide is CC(C)Nc1nc(C(N)C2CCC(N(C)S(=O)(=O)N3CCOCC3)CC2)nc(N2CCOCC2)n1.
What is the InChIKey of N-[4-[amino-[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methyl]cyclohexyl]-N-methylmorpholine-4-sulfonamide?
The InChIKey is ZBHXXMWMCZEXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N8O4S/c1-16(2)24-21-25-20(26-22(27-21)29-8-12-33-13-9-29)19(23)17-4-6-18(7-5-17)28(3)35(31,32)30-10-14-34-15-11-30/h16-19H,4-15,23H2,1-3H3,(H,24,25,26,27).
What are the key properties of N-[4-[amino-[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methyl]cyclohexyl]-N-methylmorpholine-4-sulfonamide?
N-[4-[amino-[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methyl]cyclohexyl]-N-methylmorpholine-4-sulfonamide has a molecular weight of 512.68 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[amino-[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]methyl]cyclohexyl]-N-methylmorpholine-4-sulfonamide is sourced from PubChem (CID 54538270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).