2-N-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine

C24H24FN7O2S — CID 15979352

IUPAC2-N-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
SMILESCCN(c1nc(Nc2ccc3c(c2)S(=O)(=O)N(CC2CC2)C3)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C24H24FN7O2S/c1-2-32(21-5-3-4-20-18(21)11-27-30-20)23-19(25)12-26-24(29-23)28-17-9-8-16-14-31(13-15-6-7-15)35(33,34)22(16)10-17/h3-5,8-12,15H,2,6-7,13-14H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyXYZIIYBUDAYKAN-UHFFFAOYSA-N
MW493.57 g/mol
LogP4.31
Rot. Bonds7

About 2-N-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine

2-N-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 15979352) has the molecular formula C24H24FN7O2S and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-N-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
PubChem CID15979352
Molecular FormulaC24H24FN7O2S
Molecular Weight493.57 g/mol
Exact Mass493.17
IUPAC Name2-N-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
SMILESCCN(c1nc(Nc2ccc3c(c2)S(=O)(=O)N(CC2CC2)C3)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C24H24FN7O2S/c1-2-32(21-5-3-4-20-18(21)11-27-30-20)23-19(25)12-26-24(29-23)28-17-9-8-16-14-31(13-15-6-7-15)35(33,34)22(16)10-17/h3-5,8-12,15H,2,6-7,13-14H2,1H3,(H,27,30)(H,26,28,29)
InChIKeyXYZIIYBUDAYKAN-UHFFFAOYSA-N
XLogP4.31
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine (CID 15979352) is 2-N-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine is CCN(c1nc(Nc2ccc3c(c2)S(=O)(=O)N(CC2CC2)C3)ncc1F)c1cccc2[nH]ncc12.
What is the InChIKey of 2-N-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is XYZIIYBUDAYKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7O2S/c1-2-32(21-5-3-4-20-18(21)11-27-30-20)23-19(25)12-26-24(29-23)28-17-9-8-16-14-31(13-15-6-7-15)35(33,34)22(16)10-17/h3-5,8-12,15H,2,6-7,13-14H2,1H3,(H,27,30)(H,26,28,29).
What are the key properties of 2-N-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
2-N-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 493.57 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(cyclopropylmethyl)-1,1-dioxo-3H-1,2-benzothiazol-6-yl]-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 15979352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).