4-N-ethyl-2-N-(2-ethyl-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;fluoromethane

C23H25F2N7S — CID 143394959

IUPAC4-N-ethyl-2-N-(2-ethyl-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;fluoromethane
SMILESCCN1Cc2ccc(Nc3ncc(F)c(N(CC)c4cccc5[nH]ncc45)n3)cc2S1.CF
InChIInChI=1S/C22H22FN7S.CH3F/c1-3-29-13-14-8-9-15(10-20(14)31-29)26-22-24-12-17(23)21(27-22)30(4-2)19-7-5-6-18-16(19)11-25-28-18;1-2/h5-12H,3-4,13H2,1-2H3,(H,25,28)(H,24,26,27);1H3
InChIKeyCCZXQLKACHJHRG-UHFFFAOYSA-N
MW469.57 g/mol
LogP5.82
Rot. Bonds6

About 4-N-ethyl-2-N-(2-ethyl-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;fluoromethane

4-N-ethyl-2-N-(2-ethyl-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;fluoromethane (PubChem CID 143394959) has the molecular formula C23H25F2N7S and a molecular weight of 469.57 g/mol. Its IUPAC name is 4-N-ethyl-2-N-(2-ethyl-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;fluoromethane.

Molecular Properties

Compound Name4-N-ethyl-2-N-(2-ethyl-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;fluoromethane
PubChem CID143394959
Molecular FormulaC23H25F2N7S
Molecular Weight469.57 g/mol
Exact Mass469.19
IUPAC Name4-N-ethyl-2-N-(2-ethyl-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;fluoromethane
SMILESCCN1Cc2ccc(Nc3ncc(F)c(N(CC)c4cccc5[nH]ncc45)n3)cc2S1.CF
InChIInChI=1S/C22H22FN7S.CH3F/c1-3-29-13-14-8-9-15(10-20(14)31-29)26-22-24-12-17(23)21(27-22)30(4-2)19-7-5-6-18-16(19)11-25-28-18;1-2/h5-12H,3-4,13H2,1-2H3,(H,25,28)(H,24,26,27);1H3
InChIKeyCCZXQLKACHJHRG-UHFFFAOYSA-N
XLogP5.82
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-(2-ethyl-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;fluoromethane?
The IUPAC name of 4-N-ethyl-2-N-(2-ethyl-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;fluoromethane (CID 143394959) is 4-N-ethyl-2-N-(2-ethyl-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;fluoromethane.
What is the SMILES notation for 4-N-ethyl-2-N-(2-ethyl-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;fluoromethane?
The canonical SMILES for 4-N-ethyl-2-N-(2-ethyl-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;fluoromethane is CCN1Cc2ccc(Nc3ncc(F)c(N(CC)c4cccc5[nH]ncc45)n3)cc2S1.CF.
What is the InChIKey of 4-N-ethyl-2-N-(2-ethyl-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;fluoromethane?
The InChIKey is CCZXQLKACHJHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7S.CH3F/c1-3-29-13-14-8-9-15(10-20(14)31-29)26-22-24-12-17(23)21(27-22)30(4-2)19-7-5-6-18-16(19)11-25-28-18;1-2/h5-12H,3-4,13H2,1-2H3,(H,25,28)(H,24,26,27);1H3.
What are the key properties of 4-N-ethyl-2-N-(2-ethyl-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;fluoromethane?
4-N-ethyl-2-N-(2-ethyl-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;fluoromethane has a molecular weight of 469.57 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-(2-ethyl-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;fluoromethane is sourced from PubChem (CID 143394959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).