4-N-(2-aminoethyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine

C21H20FN7O2S — CID 24751859

IUPAC4-N-(2-aminoethyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
SMILESNCCN(c1nc(Nc2ccc3c(c2)S(=O)(=O)CC3)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C21H20FN7O2S/c22-16-12-24-21(26-14-5-4-13-6-9-32(30,31)19(13)10-14)27-20(16)29(8-7-23)18-3-1-2-17-15(18)11-25-28-17/h1-5,10-12H,6-9,23H2,(H,25,28)(H,24,26,27)
InChIKeyCHCNSGQYTMBLQK-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.66
Rot. Bonds6

About 4-N-(2-aminoethyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine

4-N-(2-aminoethyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 24751859) has the molecular formula C21H20FN7O2S and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-N-(2-aminoethyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-aminoethyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
PubChem CID24751859
Molecular FormulaC21H20FN7O2S
Molecular Weight453.50 g/mol
Exact Mass453.14
IUPAC Name4-N-(2-aminoethyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
SMILESNCCN(c1nc(Nc2ccc3c(c2)S(=O)(=O)CC3)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C21H20FN7O2S/c22-16-12-24-21(26-14-5-4-13-6-9-32(30,31)19(13)10-14)27-20(16)29(8-7-23)18-3-1-2-17-15(18)11-25-28-17/h1-5,10-12H,6-9,23H2,(H,25,28)(H,24,26,27)
InChIKeyCHCNSGQYTMBLQK-UHFFFAOYSA-N
XLogP2.66
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-(2-aminoethyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-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 4-N-(2-aminoethyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-aminoethyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine (CID 24751859) is 4-N-(2-aminoethyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-aminoethyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-aminoethyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine is NCCN(c1nc(Nc2ccc3c(c2)S(=O)(=O)CC3)ncc1F)c1cccc2[nH]ncc12.
What is the InChIKey of 4-N-(2-aminoethyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is CHCNSGQYTMBLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2S/c22-16-12-24-21(26-14-5-4-13-6-9-32(30,31)19(13)10-14)27-20(16)29(8-7-23)18-3-1-2-17-15(18)11-25-28-17/h1-5,10-12H,6-9,23H2,(H,25,28)(H,24,26,27).
What are the key properties of 4-N-(2-aminoethyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
4-N-(2-aminoethyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 453.50 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-aminoethyl)-2-N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 24751859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).