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

C20H26N10O3S — CID 59548316

IUPAC4-[2-[(2-methoxypyrimidin-5-yl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIInChI=1S/C20H26N10O3S/c1-13-25-18(28-19(21)26-13)16-8-14(12-29-4-6-30(7-5-29)34(3,31)32)9-22-17(16)27-15-10-23-20(33-2)24-11-15/h8-11H,4-7,12H2,1-3H3,(H,22,27)(H2,21,25,26,28)
InChIKeyXXVQUOSJLYEXMX-UHFFFAOYSA-N
MW486.56 g/mol
LogP0.44
Rot. Bonds7

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

4-[2-[(2-methoxypyrimidin-5-yl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 59548316) has the molecular formula C20H26N10O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is 4-[2-[(2-methoxypyrimidin-5-yl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-[(2-methoxypyrimidin-5-yl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
PubChem CID59548316
Molecular FormulaC20H26N10O3S
Molecular Weight486.56 g/mol
Exact Mass486.19
IUPAC Name4-[2-[(2-methoxypyrimidin-5-yl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIInChI=1S/C20H26N10O3S/c1-13-25-18(28-19(21)26-13)16-8-14(12-29-4-6-30(7-5-29)34(3,31)32)9-22-17(16)27-15-10-23-20(33-2)24-11-15/h8-11H,4-7,12H2,1-3H3,(H,22,27)(H2,21,25,26,28)
InChIKeyXXVQUOSJLYEXMX-UHFFFAOYSA-N
XLogP0.44
TPSA165.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methoxypyrimidin-5-yl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-[(2-methoxypyrimidin-5-yl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (CID 59548316) is 4-[2-[(2-methoxypyrimidin-5-yl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-[(2-methoxypyrimidin-5-yl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-[(2-methoxypyrimidin-5-yl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1.
What is the InChIKey of 4-[2-[(2-methoxypyrimidin-5-yl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is XXVQUOSJLYEXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N10O3S/c1-13-25-18(28-19(21)26-13)16-8-14(12-29-4-6-30(7-5-29)34(3,31)32)9-22-17(16)27-15-10-23-20(33-2)24-11-15/h8-11H,4-7,12H2,1-3H3,(H,22,27)(H2,21,25,26,28).
What are the key properties of 4-[2-[(2-methoxypyrimidin-5-yl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
4-[2-[(2-methoxypyrimidin-5-yl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 486.56 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methoxypyrimidin-5-yl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 59548316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).