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

C21H27N9O3S — CID 59548221

IUPAC4-[2-[(5-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1cncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)c1
InChIInChI=1S/C21H27N9O3S/c1-14-25-20(28-21(22)26-14)18-8-15(13-29-4-6-30(7-5-29)34(3,31)32)10-24-19(18)27-16-9-17(33-2)12-23-11-16/h8-12H,4-7,13H2,1-3H3,(H,24,27)(H2,22,25,26,28)
InChIKeyOHZHBEQIRGURAO-UHFFFAOYSA-N
MW485.57 g/mol
LogP1.05
Rot. Bonds7

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

4-[2-[(5-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 59548221) has the molecular formula C21H27N9O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is 4-[2-[(5-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-[(5-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
PubChem CID59548221
Molecular FormulaC21H27N9O3S
Molecular Weight485.57 g/mol
Exact Mass485.20
IUPAC Name4-[2-[(5-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1cncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)c1
InChIInChI=1S/C21H27N9O3S/c1-14-25-20(28-21(22)26-14)18-8-15(13-29-4-6-30(7-5-29)34(3,31)32)10-24-19(18)27-16-9-17(33-2)12-23-11-16/h8-12H,4-7,13H2,1-3H3,(H,24,27)(H2,22,25,26,28)
InChIKeyOHZHBEQIRGURAO-UHFFFAOYSA-N
XLogP1.05
TPSA152.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-[(5-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (CID 59548221) is 4-[2-[(5-methoxy-3-pyridinyl)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-[(5-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-[(5-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is COc1cncc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)c1.
What is the InChIKey of 4-[2-[(5-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is OHZHBEQIRGURAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N9O3S/c1-14-25-20(28-21(22)26-14)18-8-15(13-29-4-6-30(7-5-29)34(3,31)32)10-24-19(18)27-16-9-17(33-2)12-23-11-16/h8-12H,4-7,13H2,1-3H3,(H,24,27)(H2,22,25,26,28).
What are the key properties of 4-[2-[(5-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
4-[2-[(5-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 485.57 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-methoxy-3-pyridinyl)amino]-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 59548221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).