4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine

C22H28N8O3S — CID 59548424

IUPAC4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ccc(Nc2ncc(CC3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIInChI=1S/C22H28N8O3S/c1-14-26-21(29-22(23)27-14)18-11-16(10-15-6-8-30(9-7-15)34(3,31)32)12-25-20(18)28-17-4-5-19(33-2)24-13-17/h4-5,11-13,15H,6-10H2,1-3H3,(H,25,28)(H2,23,26,27,29)
InChIKeyIMXXTFKFHMPFMA-UHFFFAOYSA-N
MW484.59 g/mol
LogP2.19
Rot. Bonds7

About 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine

4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 59548424) has the molecular formula C22H28N8O3S and a molecular weight of 484.59 g/mol. Its IUPAC name is 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
PubChem CID59548424
Molecular FormulaC22H28N8O3S
Molecular Weight484.59 g/mol
Exact Mass484.20
IUPAC Name4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ccc(Nc2ncc(CC3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIInChI=1S/C22H28N8O3S/c1-14-26-21(29-22(23)27-14)18-11-16(10-15-6-8-30(9-7-15)34(3,31)32)12-25-20(18)28-17-4-5-19(33-2)24-13-17/h4-5,11-13,15H,6-10H2,1-3H3,(H,25,28)(H2,23,26,27,29)
InChIKeyIMXXTFKFHMPFMA-UHFFFAOYSA-N
XLogP2.19
TPSA149.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (CID 59548424) is 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is COc1ccc(Nc2ncc(CC3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1.
What is the InChIKey of 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is IMXXTFKFHMPFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O3S/c1-14-26-21(29-22(23)27-14)18-11-16(10-15-6-8-30(9-7-15)34(3,31)32)12-25-20(18)28-17-4-5-19(33-2)24-13-17/h4-5,11-13,15H,6-10H2,1-3H3,(H,25,28)(H2,23,26,27,29).
What are the key properties of 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 484.59 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 59548424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).