6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine

C23H29FN8O3S — CID 123706546

IUPAC6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine
SMILESCOc1ncc(Nc2ncc(CCN3CCN(S(C)(=O)=O)CC3)cc2-c2cc(N)nc(C)n2)cc1F
InChIInChI=1S/C23H29FN8O3S/c1-15-28-20(12-21(25)29-15)18-10-16(4-5-31-6-8-32(9-7-31)36(3,33)34)13-26-22(18)30-17-11-19(24)23(35-2)27-14-17/h10-14H,4-9H2,1-3H3,(H,26,30)(H2,25,28,29)
InChIKeyXWMOMNQHJYAINA-UHFFFAOYSA-N
MW516.60 g/mol
LogP1.84
Rot. Bonds8

About 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine

6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine (PubChem CID 123706546) has the molecular formula C23H29FN8O3S and a molecular weight of 516.60 g/mol. Its IUPAC name is 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine
PubChem CID123706546
Molecular FormulaC23H29FN8O3S
Molecular Weight516.60 g/mol
Exact Mass516.21
IUPAC Name6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine
SMILESCOc1ncc(Nc2ncc(CCN3CCN(S(C)(=O)=O)CC3)cc2-c2cc(N)nc(C)n2)cc1F
InChIInChI=1S/C23H29FN8O3S/c1-15-28-20(12-21(25)29-15)18-10-16(4-5-31-6-8-32(9-7-31)36(3,33)34)13-26-22(18)30-17-11-19(24)23(35-2)27-14-17/h10-14H,4-9H2,1-3H3,(H,26,30)(H2,25,28,29)
InChIKeyXWMOMNQHJYAINA-UHFFFAOYSA-N
XLogP1.84
TPSA139.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine (CID 123706546) is 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine is COc1ncc(Nc2ncc(CCN3CCN(S(C)(=O)=O)CC3)cc2-c2cc(N)nc(C)n2)cc1F.
What is the InChIKey of 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine?
The InChIKey is XWMOMNQHJYAINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN8O3S/c1-15-28-20(12-21(25)29-15)18-10-16(4-5-31-6-8-32(9-7-31)36(3,33)34)13-26-22(18)30-17-11-19(24)23(35-2)27-14-17/h10-14H,4-9H2,1-3H3,(H,26,30)(H2,25,28,29).
What are the key properties of 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine?
6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine has a molecular weight of 516.60 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 123706546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).