3-[[4-[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl(ethyl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methoxybenzenesulfonamide

C20H28FN7O3S — CID 126962283

IUPAC3-[[4-[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl(ethyl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methoxybenzenesulfonamide
SMILESCCN(c1nc(Nc2cc(S(N)(=O)=O)ccc2OC)ncc1F)C1CCCC2NNCC21
InChIInChI=1S/C20H28FN7O3S/c1-3-28(17-6-4-5-15-13(17)10-24-27-15)19-14(21)11-23-20(26-19)25-16-9-12(32(22,29)30)7-8-18(16)31-2/h7-9,11,13,15,17,24,27H,3-6,10H2,1-2H3,(H2,22,29,30)(H,23,25,26)
InChIKeyPAQNCIIXRMDMES-UHFFFAOYSA-N
MW465.56 g/mol
LogP1.49
Rot. Bonds7

About 3-[[4-[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl(ethyl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methoxybenzenesulfonamide

3-[[4-[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl(ethyl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methoxybenzenesulfonamide (PubChem CID 126962283) has the molecular formula C20H28FN7O3S and a molecular weight of 465.56 g/mol. Its IUPAC name is 3-[[4-[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl(ethyl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl(ethyl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methoxybenzenesulfonamide
PubChem CID126962283
Molecular FormulaC20H28FN7O3S
Molecular Weight465.56 g/mol
Exact Mass465.20
IUPAC Name3-[[4-[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl(ethyl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methoxybenzenesulfonamide
SMILESCCN(c1nc(Nc2cc(S(N)(=O)=O)ccc2OC)ncc1F)C1CCCC2NNCC21
InChIInChI=1S/C20H28FN7O3S/c1-3-28(17-6-4-5-15-13(17)10-24-27-15)19-14(21)11-23-20(26-19)25-16-9-12(32(22,29)30)7-8-18(16)31-2/h7-9,11,13,15,17,24,27H,3-6,10H2,1-2H3,(H2,22,29,30)(H,23,25,26)
InChIKeyPAQNCIIXRMDMES-UHFFFAOYSA-N
XLogP1.49
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl(ethyl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methoxybenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl(ethyl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-[[4-[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl(ethyl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methoxybenzenesulfonamide (CID 126962283) is 3-[[4-[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl(ethyl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-[[4-[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl(ethyl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-[[4-[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl(ethyl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methoxybenzenesulfonamide is CCN(c1nc(Nc2cc(S(N)(=O)=O)ccc2OC)ncc1F)C1CCCC2NNCC21.
What is the InChIKey of 3-[[4-[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl(ethyl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methoxybenzenesulfonamide?
The InChIKey is PAQNCIIXRMDMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN7O3S/c1-3-28(17-6-4-5-15-13(17)10-24-27-15)19-14(21)11-23-20(26-19)25-16-9-12(32(22,29)30)7-8-18(16)31-2/h7-9,11,13,15,17,24,27H,3-6,10H2,1-2H3,(H2,22,29,30)(H,23,25,26).
What are the key properties of 3-[[4-[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl(ethyl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methoxybenzenesulfonamide?
3-[[4-[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl(ethyl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methoxybenzenesulfonamide has a molecular weight of 465.56 g/mol, XLogP of 1.49, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl(ethyl)amino]-5-fluoropyrimidin-2-yl]amino]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 126962283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).