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

C22H28FN9O3S — CID 59548458

IUPAC4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)C[C@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIInChI=1S/C22H28FN9O3S/c1-13-11-32(36(4,33)34)6-5-31(13)12-15-7-17(20-27-14(2)28-22(24)30-20)19(25-9-15)29-16-8-18(23)21(35-3)26-10-16/h7-10,13H,5-6,11-12H2,1-4H3,(H,25,29)(H2,24,27,28,30)/t13-/m1/s1
InChIKeySCIVONNAMHTUEH-CYBMUJFWSA-N
MW517.59 g/mol
LogP1.58
Rot. Bonds7

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

4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 59548458) has the molecular formula C22H28FN9O3S and a molecular weight of 517.59 g/mol. Its IUPAC name is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
PubChem CID59548458
Molecular FormulaC22H28FN9O3S
Molecular Weight517.59 g/mol
Exact Mass517.20
IUPAC Name4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)C[C@H]3C)cc2-c2nc(C)nc(N)n2)cc1F
InChIInChI=1S/C22H28FN9O3S/c1-13-11-32(36(4,33)34)6-5-31(13)12-15-7-17(20-27-14(2)28-22(24)30-20)19(25-9-15)29-16-8-18(23)21(35-3)26-10-16/h7-10,13H,5-6,11-12H2,1-4H3,(H,25,29)(H2,24,27,28,30)/t13-/m1/s1
InChIKeySCIVONNAMHTUEH-CYBMUJFWSA-N
XLogP1.58
TPSA152.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-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-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (CID 59548458) is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is COc1ncc(Nc2ncc(CN3CCN(S(C)(=O)=O)C[C@H]3C)cc2-c2nc(C)nc(N)n2)cc1F.
What is the InChIKey of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is SCIVONNAMHTUEH-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H28FN9O3S/c1-13-11-32(36(4,33)34)6-5-31(13)12-15-7-17(20-27-14(2)28-22(24)30-20)19(25-9-15)29-16-8-18(23)21(35-3)26-10-16/h7-10,13H,5-6,11-12H2,1-4H3,(H,25,29)(H2,24,27,28,30)/t13-/m1/s1.
What are the key properties of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 517.59 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 59548458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).