3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-(pyrimidin-5-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide

C23H26FN5O2S — CID 156536191

IUPAC3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-(pyrimidin-5-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
SMILESCC(C)(F)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)C(Nc1cncnc1)CC2
InChIInChI=1S/C23H26FN5O2S/c1-23(2,24)12-28-32(30,31)21-7-15-5-6-19(29-16-9-25-13-26-10-16)22(15)18-11-27-20(8-17(18)21)14-3-4-14/h7-11,13-14,19,28-29H,3-6,12H2,1-2H3
InChIKeyJYTLKJSMHMWSHX-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.03
Rot. Bonds7

About 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-(pyrimidin-5-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide

3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-(pyrimidin-5-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide (PubChem CID 156536191) has the molecular formula C23H26FN5O2S and a molecular weight of 455.56 g/mol. Its IUPAC name is 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-(pyrimidin-5-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide.

Molecular Properties

Compound Name3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-(pyrimidin-5-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
PubChem CID156536191
Molecular FormulaC23H26FN5O2S
Molecular Weight455.56 g/mol
Exact Mass455.18
IUPAC Name3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-(pyrimidin-5-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide
SMILESCC(C)(F)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)C(Nc1cncnc1)CC2
InChIInChI=1S/C23H26FN5O2S/c1-23(2,24)12-28-32(30,31)21-7-15-5-6-19(29-16-9-25-13-26-10-16)22(15)18-11-27-20(8-17(18)21)14-3-4-14/h7-11,13-14,19,28-29H,3-6,12H2,1-2H3
InChIKeyJYTLKJSMHMWSHX-UHFFFAOYSA-N
XLogP4.03
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-(pyrimidin-5-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
The IUPAC name of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-(pyrimidin-5-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide (CID 156536191) is 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-(pyrimidin-5-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide.
What is the SMILES notation for 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-(pyrimidin-5-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
The canonical SMILES for 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-(pyrimidin-5-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide is CC(C)(F)CNS(=O)(=O)c1cc2c(c3cnc(C4CC4)cc13)C(Nc1cncnc1)CC2.
What is the InChIKey of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-(pyrimidin-5-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
The InChIKey is JYTLKJSMHMWSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2S/c1-23(2,24)12-28-32(30,31)21-7-15-5-6-19(29-16-9-25-13-26-10-16)22(15)18-11-27-20(8-17(18)21)14-3-4-14/h7-11,13-14,19,28-29H,3-6,12H2,1-2H3.
What are the key properties of 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-(pyrimidin-5-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide?
3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-(pyrimidin-5-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide has a molecular weight of 455.56 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-(2-fluoro-2-methylpropyl)-9-(pyrimidin-5-ylamino)-8,9-dihydro-7H-cyclopenta[h]isoquinoline-5-sulfonamide is sourced from PubChem (CID 156536191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).