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

C23H29FN8O3S — CID 59548451

IUPAC6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine
SMILESCOc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2cc(N)nc(C)n2)cc1F
InChIInChI=1S/C23H29FN8O3S/c1-14(31-5-7-32(8-6-31)36(4,33)34)16-9-18(20-11-21(25)29-15(2)28-20)22(26-12-16)30-17-10-19(24)23(35-3)27-13-17/h9-14H,5-8H2,1-4H3,(H,26,30)(H2,25,28,29)/t14-/m1/s1
InChIKeyDEOAURREWPEMDY-CQSZACIVSA-N
MW516.60 g/mol
LogP2.35
Rot. Bonds7

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

6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine (PubChem CID 59548451) 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-[(1R)-1-(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-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine
PubChem CID59548451
Molecular FormulaC23H29FN8O3S
Molecular Weight516.60 g/mol
Exact Mass516.21
IUPAC Name6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine
SMILESCOc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2cc(N)nc(C)n2)cc1F
InChIInChI=1S/C23H29FN8O3S/c1-14(31-5-7-32(8-6-31)36(4,33)34)16-9-18(20-11-21(25)29-15(2)28-20)22(26-12-16)30-17-10-19(24)23(35-3)27-13-17/h9-14H,5-8H2,1-4H3,(H,26,30)(H2,25,28,29)/t14-/m1/s1
InChIKeyDEOAURREWPEMDY-CQSZACIVSA-N
XLogP2.35
TPSA139.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-(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-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine (CID 59548451) is 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-(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-(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-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine is COc1ncc(Nc2ncc([C@@H](C)N3CCN(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-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine?
The InChIKey is DEOAURREWPEMDY-CQSZACIVSA-N. The full InChI is InChI=1S/C23H29FN8O3S/c1-14(31-5-7-32(8-6-31)36(4,33)34)16-9-18(20-11-21(25)29-15(2)28-20)22(26-12-16)30-17-10-19(24)23(35-3)27-13-17/h9-14H,5-8H2,1-4H3,(H,26,30)(H2,25,28,29)/t14-/m1/s1.
What are the key properties of 6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine?
6-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine has a molecular weight of 516.60 g/mol, XLogP of 2.35, 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-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 59548451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).