3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C20H18F3N7O4S — CID 71140397

IUPAC3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc4cn[nH]c4c3)ncn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N7O2S.C2HF3O2/c1-19-28(26,27)15-4-2-3-13(7-15)23-17-9-18(21-11-20-17)24-14-6-5-12-10-22-25-16(12)8-14;3-2(4,5)1(6)7/h2-11,19H,1H3,(H,22,25)(H2,20,21,23,24);(H,6,7)
InChIKeyLSFMRCKHRCKINC-UHFFFAOYSA-N
MW509.47 g/mol
LogP3.38
Rot. Bonds6

About 3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 71140397) has the molecular formula C20H18F3N7O4S and a molecular weight of 509.47 g/mol. Its IUPAC name is 3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID71140397
Molecular FormulaC20H18F3N7O4S
Molecular Weight509.47 g/mol
Exact Mass509.11
IUPAC Name3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc4cn[nH]c4c3)ncn2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H17N7O2S.C2HF3O2/c1-19-28(26,27)15-4-2-3-13(7-15)23-17-9-18(21-11-20-17)24-14-6-5-12-10-22-25-16(12)8-14;3-2(4,5)1(6)7/h2-11,19H,1H3,(H,22,25)(H2,20,21,23,24);(H,6,7)
InChIKeyLSFMRCKHRCKINC-UHFFFAOYSA-N
XLogP3.38
TPSA161.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.47
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 71140397) is 3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is CNS(=O)(=O)c1cccc(Nc2cc(Nc3ccc4cn[nH]c4c3)ncn2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is LSFMRCKHRCKINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N7O2S.C2HF3O2/c1-19-28(26,27)15-4-2-3-13(7-15)23-17-9-18(21-11-20-17)24-14-6-5-12-10-22-25-16(12)8-14;3-2(4,5)1(6)7/h2-11,19H,1H3,(H,22,25)(H2,20,21,23,24);(H,6,7).
What are the key properties of 3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 509.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1H-indazol-6-ylamino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71140397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).