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

C25H26FN7O2S — CID 15979470

IUPAC2-N-[2-(cyclobutylmethyl)-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(CC2CCC2)C3)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C25H26FN7O2S/c1-2-33(22-8-4-7-21-19(22)12-28-31-21)24-20(26)13-27-25(30-24)29-18-10-9-17-15-32(14-16-5-3-6-16)36(34,35)23(17)11-18/h4,7-13,16H,2-3,5-6,14-15H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyGVCSLSRHGMGXCB-UHFFFAOYSA-N
MW507.60 g/mol
LogP4.70
Rot. Bonds7

About 2-N-[2-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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 15979470) has the molecular formula C25H26FN7O2S and a molecular weight of 507.60 g/mol. Its IUPAC name is 2-N-[2-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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 CID15979470
Molecular FormulaC25H26FN7O2S
Molecular Weight507.60 g/mol
Exact Mass507.19
IUPAC Name2-N-[2-(cyclobutylmethyl)-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(CC2CCC2)C3)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C25H26FN7O2S/c1-2-33(22-8-4-7-21-19(22)12-28-31-21)24-20(26)13-27-25(30-24)29-18-10-9-17-15-32(14-16-5-3-6-16)36(34,35)23(17)11-18/h4,7-13,16H,2-3,5-6,14-15H2,1H3,(H,28,31)(H,27,29,30)
InChIKeyGVCSLSRHGMGXCB-UHFFFAOYSA-N
XLogP4.70
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-[2-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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 15979470) is 2-N-[2-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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(CC2CCC2)C3)ncc1F)c1cccc2[nH]ncc12.
What is the InChIKey of 2-N-[2-(cyclobutylmethyl)-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 GVCSLSRHGMGXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O2S/c1-2-33(22-8-4-7-21-19(22)12-28-31-21)24-20(26)13-27-25(30-24)29-18-10-9-17-15-32(14-16-5-3-6-16)36(34,35)23(17)11-18/h4,7-13,16H,2-3,5-6,14-15H2,1H3,(H,28,31)(H,27,29,30).
What are the key properties of 2-N-[2-(cyclobutylmethyl)-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-(cyclobutylmethyl)-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 507.60 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(cyclobutylmethyl)-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 15979470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).