(R)-2-methyl-N-[(1S)-1'-[4-oxo-3-(1-phenylcyclobutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide

C32H38N6O2S — CID 166885191

IUPAC(R)-2-methyl-N-[(1S)-1'-[4-oxo-3-(1-phenylcyclobutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H]1c2ccccc2CC12CCN(c1nc3n[nH]c(C4(c5ccccc5)CCC4)c3c(=O)[nH]1)CC2
InChIInChI=1S/C32H38N6O2S/c1-30(2,3)41(40)37-25-23-13-8-7-10-21(23)20-31(25)16-18-38(19-17-31)29-33-27-24(28(39)34-29)26(35-36-27)32(14-9-15-32)22-11-5-4-6-12-22/h4-8,10-13,25,37H,9,14-20H2,1-3H3,(H2,33,34,35,36,39)/t25-,41-/m1/s1
InChIKeyCHIBQFBIBXKNDJ-ACSSOVEMSA-N
MW570.76 g/mol
LogP5.05
Rot. Bonds5

About (R)-2-methyl-N-[(1S)-1'-[4-oxo-3-(1-phenylcyclobutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide

(R)-2-methyl-N-[(1S)-1'-[4-oxo-3-(1-phenylcyclobutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide (PubChem CID 166885191) has the molecular formula C32H38N6O2S and a molecular weight of 570.76 g/mol. Its IUPAC name is (R)-2-methyl-N-[(1S)-1'-[4-oxo-3-(1-phenylcyclobutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name(R)-2-methyl-N-[(1S)-1'-[4-oxo-3-(1-phenylcyclobutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide
PubChem CID166885191
Molecular FormulaC32H38N6O2S
Molecular Weight570.76 g/mol
Exact Mass570.28
IUPAC Name(R)-2-methyl-N-[(1S)-1'-[4-oxo-3-(1-phenylcyclobutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H]1c2ccccc2CC12CCN(c1nc3n[nH]c(C4(c5ccccc5)CCC4)c3c(=O)[nH]1)CC2
InChIInChI=1S/C32H38N6O2S/c1-30(2,3)41(40)37-25-23-13-8-7-10-21(23)20-31(25)16-18-38(19-17-31)29-33-27-24(28(39)34-29)26(35-36-27)32(14-9-15-32)22-11-5-4-6-12-22/h4-8,10-13,25,37H,9,14-20H2,1-3H3,(H2,33,34,35,36,39)/t25-,41-/m1/s1
InChIKeyCHIBQFBIBXKNDJ-ACSSOVEMSA-N
XLogP5.05
TPSA106.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.76
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (R)-2-methyl-N-[(1S)-1'-[4-oxo-3-(1-phenylcyclobutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (R)-2-methyl-N-[(1S)-1'-[4-oxo-3-(1-phenylcyclobutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide?
The IUPAC name of (R)-2-methyl-N-[(1S)-1'-[4-oxo-3-(1-phenylcyclobutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide (CID 166885191) is (R)-2-methyl-N-[(1S)-1'-[4-oxo-3-(1-phenylcyclobutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide.
What is the SMILES notation for (R)-2-methyl-N-[(1S)-1'-[4-oxo-3-(1-phenylcyclobutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide?
The canonical SMILES for (R)-2-methyl-N-[(1S)-1'-[4-oxo-3-(1-phenylcyclobutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@H]1c2ccccc2CC12CCN(c1nc3n[nH]c(C4(c5ccccc5)CCC4)c3c(=O)[nH]1)CC2.
What is the InChIKey of (R)-2-methyl-N-[(1S)-1'-[4-oxo-3-(1-phenylcyclobutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide?
The InChIKey is CHIBQFBIBXKNDJ-ACSSOVEMSA-N. The full InChI is InChI=1S/C32H38N6O2S/c1-30(2,3)41(40)37-25-23-13-8-7-10-21(23)20-31(25)16-18-38(19-17-31)29-33-27-24(28(39)34-29)26(35-36-27)32(14-9-15-32)22-11-5-4-6-12-22/h4-8,10-13,25,37H,9,14-20H2,1-3H3,(H2,33,34,35,36,39)/t25-,41-/m1/s1.
What are the key properties of (R)-2-methyl-N-[(1S)-1'-[4-oxo-3-(1-phenylcyclobutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide?
(R)-2-methyl-N-[(1S)-1'-[4-oxo-3-(1-phenylcyclobutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide has a molecular weight of 570.76 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-2-methyl-N-[(1S)-1'-[4-oxo-3-(1-phenylcyclobutyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]propane-2-sulfinamide is sourced from PubChem (CID 166885191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).