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

C22H25F4N9O3S — CID 66600540

IUPAC4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ncc(Nc2ncc([C@@H](N3CCN(S(C)(=O)=O)CC3)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F
InChIInChI=1S/C22H25F4N9O3S/c1-12-30-19(33-21(27)31-12)15-8-13(10-28-18(15)32-14-9-16(23)20(38-2)29-11-14)17(22(24,25)26)34-4-6-35(7-5-34)39(3,36)37/h8-11,17H,4-7H2,1-3H3,(H,28,32)(H2,27,30,31,33)/t17-/m1/s1
InChIKeyBTHPXDNRFHNRDI-QGZVFWFLSA-N
MW571.56 g/mol
LogP2.29
Rot. Bonds7

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

4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (PubChem CID 66600540) has the molecular formula C22H25F4N9O3S and a molecular weight of 571.56 g/mol. Its IUPAC name is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
PubChem CID66600540
Molecular FormulaC22H25F4N9O3S
Molecular Weight571.56 g/mol
Exact Mass571.17
IUPAC Name4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine
SMILESCOc1ncc(Nc2ncc([C@@H](N3CCN(S(C)(=O)=O)CC3)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F
InChIInChI=1S/C22H25F4N9O3S/c1-12-30-19(33-21(27)31-12)15-8-13(10-28-18(15)32-14-9-16(23)20(38-2)29-11-14)17(22(24,25)26)34-4-6-35(7-5-34)39(3,36)37/h8-11,17H,4-7H2,1-3H3,(H,28,32)(H2,27,30,31,33)/t17-/m1/s1
InChIKeyBTHPXDNRFHNRDI-QGZVFWFLSA-N
XLogP2.29
TPSA152.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-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-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine (CID 66600540) is 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-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-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is COc1ncc(Nc2ncc([C@@H](N3CCN(S(C)(=O)=O)CC3)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F.
What is the InChIKey of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
The InChIKey is BTHPXDNRFHNRDI-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25F4N9O3S/c1-12-30-19(33-21(27)31-12)15-8-13(10-28-18(15)32-14-9-16(23)20(38-2)29-11-14)17(22(24,25)26)34-4-6-35(7-5-34)39(3,36)37/h8-11,17H,4-7H2,1-3H3,(H,28,32)(H2,27,30,31,33)/t17-/m1/s1.
What are the key properties of 4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine?
4-[2-[(5-fluoro-6-methoxy-3-pyridinyl)amino]-5-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine has a molecular weight of 571.56 g/mol, XLogP of 2.29, 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-[(1R)-2,2,2-trifluoro-1-(4-methylsulfonylpiperazin-1-yl)ethyl]-3-pyridinyl]-6-methyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 66600540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).