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

C24H31FN8O3S — CID 59548336

IUPAC6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine
SMILESCOc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2cc(N)nc(C)n2)cc1F
InChIInChI=1S/C24H31FN8O3S/c1-14-13-32(37(5,34)35)6-7-33(14)15(2)17-8-19(21-10-22(26)30-16(3)29-21)23(27-11-17)31-18-9-20(25)24(36-4)28-12-18/h8-12,14-15H,6-7,13H2,1-5H3,(H,27,31)(H2,26,29,30)/t14-,15+/m0/s1
InChIKeyCOQMBKRHZBUCMI-LSDHHAIUSA-N
MW530.63 g/mol
LogP2.74
Rot. Bonds7

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

6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine (PubChem CID 59548336) has the molecular formula C24H31FN8O3S and a molecular weight of 530.63 g/mol. Its IUPAC name is 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine
PubChem CID59548336
Molecular FormulaC24H31FN8O3S
Molecular Weight530.63 g/mol
Exact Mass530.22
IUPAC Name6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine
SMILESCOc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2cc(N)nc(C)n2)cc1F
InChIInChI=1S/C24H31FN8O3S/c1-14-13-32(37(5,34)35)6-7-33(14)15(2)17-8-19(21-10-22(26)30-16(3)29-21)23(27-11-17)31-18-9-20(25)24(36-4)28-12-18/h8-12,14-15H,6-7,13H2,1-5H3,(H,27,31)(H2,26,29,30)/t14-,15+/m0/s1
InChIKeyCOQMBKRHZBUCMI-LSDHHAIUSA-N
XLogP2.74
TPSA139.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-[(2S)-2-methyl-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-[(1R)-1-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine (CID 59548336) is 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-[(2S)-2-methyl-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-[(1R)-1-[(2S)-2-methyl-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-[(1R)-1-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine is COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)C[C@@H]3C)cc2-c2cc(N)nc(C)n2)cc1F.
What is the InChIKey of 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine?
The InChIKey is COQMBKRHZBUCMI-LSDHHAIUSA-N. The full InChI is InChI=1S/C24H31FN8O3S/c1-14-13-32(37(5,34)35)6-7-33(14)15(2)17-8-19(21-10-22(26)30-16(3)29-21)23(27-11-17)31-18-9-20(25)24(36-4)28-12-18/h8-12,14-15H,6-7,13H2,1-5H3,(H,27,31)(H2,26,29,30)/t14-,15+/m0/s1.
What are the key properties of 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine?
6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine has a molecular weight of 530.63 g/mol, XLogP of 2.74, 7 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-[(1R)-1-[(2S)-2-methyl-4-methylsulfonylpiperazin-1-yl]ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 59548336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).