4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-propylpyrimidine-2,4-diamine

C21H28FN7O2S — CID 73210383

IUPAC4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-propylpyrimidine-2,4-diamine
SMILESCCCN(c1nc(Nc2ccc3c(c2)S(=O)(=O)NC3)ncc1F)C1CCCC2NNCC21
InChIInChI=1S/C21H28FN7O2S/c1-2-8-29(18-5-3-4-17-15(18)11-24-28-17)20-16(22)12-23-21(27-20)26-14-7-6-13-10-25-32(30,31)19(13)9-14/h6-7,9,12,15,17-18,24-25,28H,2-5,8,10-11H2,1H3,(H,23,26,27)
InChIKeyGHQPACLUJBVMSH-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.01
Rot. Bonds6

About 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-propylpyrimidine-2,4-diamine

4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-propylpyrimidine-2,4-diamine (PubChem CID 73210383) has the molecular formula C21H28FN7O2S and a molecular weight of 461.57 g/mol. Its IUPAC name is 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-propylpyrimidine-2,4-diamine
PubChem CID73210383
Molecular FormulaC21H28FN7O2S
Molecular Weight461.57 g/mol
Exact Mass461.20
IUPAC Name4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-propylpyrimidine-2,4-diamine
SMILESCCCN(c1nc(Nc2ccc3c(c2)S(=O)(=O)NC3)ncc1F)C1CCCC2NNCC21
InChIInChI=1S/C21H28FN7O2S/c1-2-8-29(18-5-3-4-17-15(18)11-24-28-17)20-16(22)12-23-21(27-20)26-14-7-6-13-10-25-32(30,31)19(13)9-14/h6-7,9,12,15,17-18,24-25,28H,2-5,8,10-11H2,1H3,(H,23,26,27)
InChIKeyGHQPACLUJBVMSH-UHFFFAOYSA-N
XLogP2.01
TPSA111.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-propylpyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-propylpyrimidine-2,4-diamine (CID 73210383) is 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-propylpyrimidine-2,4-diamine is CCCN(c1nc(Nc2ccc3c(c2)S(=O)(=O)NC3)ncc1F)C1CCCC2NNCC21.
What is the InChIKey of 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-propylpyrimidine-2,4-diamine?
The InChIKey is GHQPACLUJBVMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN7O2S/c1-2-8-29(18-5-3-4-17-15(18)11-24-28-17)20-16(22)12-23-21(27-20)26-14-7-6-13-10-25-32(30,31)19(13)9-14/h6-7,9,12,15,17-18,24-25,28H,2-5,8,10-11H2,1H3,(H,23,26,27).
What are the key properties of 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-propylpyrimidine-2,4-diamine?
4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-propylpyrimidine-2,4-diamine has a molecular weight of 461.57 g/mol, XLogP of 2.01, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 73210383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).