6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C26H25FN6O — CID 166823179

IUPAC6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESC=C(c1ccccc1)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccc(F)cc3[C@H]4N)[nH]c(=O)c12
InChIInChI=1S/C26H25FN6O/c1-15(16-5-3-2-4-6-16)21-20-23(32-31-21)29-25(30-24(20)34)33-11-9-26(10-12-33)14-17-7-8-18(27)13-19(17)22(26)28/h2-8,13,22H,1,9-12,14,28H2,(H2,29,30,31,32,34)/t22-/m1/s1
InChIKeyJTQWKFJHZZPMAM-JOCHJYFZSA-N
MW456.53 g/mol
LogP3.69
Rot. Bonds3

About 6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166823179) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is 6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID166823179
Molecular FormulaC26H25FN6O
Molecular Weight456.53 g/mol
Exact Mass456.21
IUPAC Name6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESC=C(c1ccccc1)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccc(F)cc3[C@H]4N)[nH]c(=O)c12
InChIInChI=1S/C26H25FN6O/c1-15(16-5-3-2-4-6-16)21-20-23(32-31-21)29-25(30-24(20)34)33-11-9-26(10-12-33)14-17-7-8-18(27)13-19(17)22(26)28/h2-8,13,22H,1,9-12,14,28H2,(H2,29,30,31,32,34)/t22-/m1/s1
InChIKeyJTQWKFJHZZPMAM-JOCHJYFZSA-N
XLogP3.69
TPSA103.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

6-(4-Amino-4-methylpiperidin-1-yl)-3-phenyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 137174610
6-(4-Amino-4-methylpiperidin-1-yl)-3-[2-(trifluoromethyl)phenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 168279143
6-[(2S,4R)-4-amino-2-fluoro-8-azaspiro[4.5]decan-8-yl]-5-methyl-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 124148032
6-(3-fluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 138613513
6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 146537633
6-[(1S)-1-amino-5,6,7-trifluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-5-methyl-3-(5-methylthiophen-2-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 146537634
(S)-N-[(1S)-6-fluoro-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-2-methylpropane-2-sulfinamide
CID 164065849
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[6,6-dimethyl-1-(2,2,2-trifluoroethyl)-7H-indazol-4-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 166523159
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 166523166
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(trifluoromethyl)-4-pyridinyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 166523167
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2-(trifluoromethyl)-7,8-dihydroquinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 166523195
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 166523198

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166823179) is 6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is C=C(c1ccccc1)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccc(F)cc3[C@H]4N)[nH]c(=O)c12.
What is the InChIKey of 6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is JTQWKFJHZZPMAM-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H25FN6O/c1-15(16-5-3-2-4-6-16)21-20-23(32-31-21)29-25(30-24(20)34)33-11-9-26(10-12-33)14-17-7-8-18(27)13-19(17)22(26)28/h2-8,13,22H,1,9-12,14,28H2,(H2,29,30,31,32,34)/t22-/m1/s1.
What are the key properties of 6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 456.53 g/mol, XLogP of 3.69, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-amino-6-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(1-phenylethenyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166823179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).