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

C23H31N9O3S — CID 59548329

IUPAC4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ccc(Nc2ncc(C(C)(C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIInChI=1S/C23H31N9O3S/c1-15-27-21(30-22(24)28-15)18-12-16(13-26-20(18)29-17-6-7-19(35-4)25-14-17)23(2,3)31-8-10-32(11-9-31)36(5,33)34/h6-7,12-14H,8-11H2,1-5H3,(H,26,29)(H2,24,27,28,30)
InChIKeyHSPXGKKJQPZSAT-UHFFFAOYSA-N
MW513.63 g/mol
LogP1.78
Rot. Bonds7

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

4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 59548329) has the molecular formula C23H31N9O3S and a molecular weight of 513.63 g/mol. Its IUPAC name is 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
PubChem CID59548329
Molecular FormulaC23H31N9O3S
Molecular Weight513.63 g/mol
Exact Mass513.23
IUPAC Name4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ccc(Nc2ncc(C(C)(C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIInChI=1S/C23H31N9O3S/c1-15-27-21(30-22(24)28-15)18-12-16(13-26-20(18)29-17-6-7-19(35-4)25-14-17)23(2,3)31-8-10-32(11-9-31)36(5,33)34/h6-7,12-14H,8-11H2,1-5H3,(H,26,29)(H2,24,27,28,30)
InChIKeyHSPXGKKJQPZSAT-UHFFFAOYSA-N
XLogP1.78
TPSA152.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (CID 59548329) is 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is COc1ccc(Nc2ncc(C(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-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is HSPXGKKJQPZSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N9O3S/c1-15-27-21(30-22(24)28-15)18-12-16(13-26-20(18)29-17-6-7-19(35-4)25-14-17)23(2,3)31-8-10-32(11-9-31)36(5,33)34/h6-7,12-14H,8-11H2,1-5H3,(H,26,29)(H2,24,27,28,30).
What are the key properties of 4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
4-[2-[(6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 513.63 g/mol, XLogP of 1.78, 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-[2-(4-methylsulfonylpiperazin-1-yl)propan-2-yl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 59548329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).