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

C22H29N9O3S — CID 59548428

IUPAC4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ccc(Nc2ncc(C(C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIInChI=1S/C22H29N9O3S/c1-14(30-7-9-31(10-8-30)35(4,32)33)16-11-18(21-26-15(2)27-22(23)29-21)20(25-12-16)28-17-5-6-19(34-3)24-13-17/h5-6,11-14H,7-10H2,1-4H3,(H,25,28)(H2,23,26,27,29)
InChIKeyVFQFLOSZDOVNJV-UHFFFAOYSA-N
MW499.60 g/mol
LogP1.61
Rot. Bonds7

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

4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 59548428) has the molecular formula C22H29N9O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
PubChem CID59548428
Molecular FormulaC22H29N9O3S
Molecular Weight499.60 g/mol
Exact Mass499.21
IUPAC Name4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ccc(Nc2ncc(C(C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIInChI=1S/C22H29N9O3S/c1-14(30-7-9-31(10-8-30)35(4,32)33)16-11-18(21-26-15(2)27-22(23)29-21)20(25-12-16)28-17-5-6-19(34-3)24-13-17/h5-6,11-14H,7-10H2,1-4H3,(H,25,28)(H2,23,26,27,29)
InChIKeyVFQFLOSZDOVNJV-UHFFFAOYSA-N
XLogP1.61
TPSA152.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (CID 59548428) is 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-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-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is COc1ccc(Nc2ncc(C(C)N3CCN(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-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is VFQFLOSZDOVNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9O3S/c1-14(30-7-9-31(10-8-30)35(4,32)33)16-11-18(21-26-15(2)27-22(23)29-21)20(25-12-16)28-17-5-6-19(34-3)24-13-17/h5-6,11-14H,7-10H2,1-4H3,(H,25,28)(H2,23,26,27,29).
What are the key properties of 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 499.60 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 59548428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).