N-[1-[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]piperidin-4-yl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid

C26H27F3N6O5S — CID 44526894

IUPACN-[1-[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]piperidin-4-yl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(S(=O)(=O)NC2CCN(c3cc(C)nc(Nc4cccc(C#N)c4)n3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N6O3S.C2HF3O2/c1-17-14-23(28-24(26-17)27-20-5-3-4-18(15-20)16-25)30-12-10-19(11-13-30)29-34(31,32)22-8-6-21(33-2)7-9-22;3-2(4,5)1(6)7/h3-9,14-15,19,29H,10-13H2,1-2H3,(H,26,27,28);(H,6,7)
InChIKeyKUBISXNHEVDPJL-UHFFFAOYSA-N
MW592.60 g/mol
LogP3.99
Rot. Bonds7

About N-[1-[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]piperidin-4-yl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid

N-[1-[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]piperidin-4-yl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 44526894) has the molecular formula C26H27F3N6O5S and a molecular weight of 592.60 g/mol. Its IUPAC name is N-[1-[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]piperidin-4-yl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[1-[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]piperidin-4-yl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID44526894
Molecular FormulaC26H27F3N6O5S
Molecular Weight592.60 g/mol
Exact Mass592.17
IUPAC NameN-[1-[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]piperidin-4-yl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(S(=O)(=O)NC2CCN(c3cc(C)nc(Nc4cccc(C#N)c4)n3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N6O3S.C2HF3O2/c1-17-14-23(28-24(26-17)27-20-5-3-4-18(15-20)16-25)30-12-10-19(11-13-30)29-34(31,32)22-8-6-21(33-2)7-9-22;3-2(4,5)1(6)7/h3-9,14-15,19,29H,10-13H2,1-2H3,(H,26,27,28);(H,6,7)
InChIKeyKUBISXNHEVDPJL-UHFFFAOYSA-N
XLogP3.99
TPSA157.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.60
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]piperidin-4-yl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[1-[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]piperidin-4-yl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 44526894) is N-[1-[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]piperidin-4-yl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[1-[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]piperidin-4-yl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[1-[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]piperidin-4-yl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid is COc1ccc(S(=O)(=O)NC2CCN(c3cc(C)nc(Nc4cccc(C#N)c4)n3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[1-[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]piperidin-4-yl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is KUBISXNHEVDPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S.C2HF3O2/c1-17-14-23(28-24(26-17)27-20-5-3-4-18(15-20)16-25)30-12-10-19(11-13-30)29-34(31,32)22-8-6-21(33-2)7-9-22;3-2(4,5)1(6)7/h3-9,14-15,19,29H,10-13H2,1-2H3,(H,26,27,28);(H,6,7).
What are the key properties of N-[1-[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]piperidin-4-yl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[1-[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]piperidin-4-yl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 592.60 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3-cyanoanilino)-6-methylpyrimidin-4-yl]piperidin-4-yl]-4-methoxybenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44526894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).