6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2,4-bis(trifluoromethyl)-7,8-dihydroquinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C29H25F6N7O — CID 166523203

IUPAC6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2,4-bis(trifluoromethyl)-7,8-dihydroquinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESN[C@@H]1c2ccccc2CC12CCN(c1nc3n[nH]c(C4=CCCc5nc(C(F)(F)F)cc(C(F)(F)F)c54)c3c(=O)[nH]1)CC2
InChIInChI=1S/C29H25F6N7O/c30-28(31,32)17-12-19(29(33,34)35)37-18-7-3-6-16(20(17)18)22-21-24(41-40-22)38-26(39-25(21)43)42-10-8-27(9-11-42)13-14-4-1-2-5-15(14)23(27)36/h1-2,4-6,12,23H,3,7-11,13,36H2,(H2,38,39,40,41,43)/t23-/m1/s1
InChIKeyQAKPMRHHYWWHBP-HSZRJFAPSA-N
MW601.56 g/mol
LogP5.30
Rot. Bonds2

About 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2,4-bis(trifluoromethyl)-7,8-dihydroquinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2,4-bis(trifluoromethyl)-7,8-dihydroquinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166523203) has the molecular formula C29H25F6N7O and a molecular weight of 601.56 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2,4-bis(trifluoromethyl)-7,8-dihydroquinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2,4-bis(trifluoromethyl)-7,8-dihydroquinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID166523203
Molecular FormulaC29H25F6N7O
Molecular Weight601.56 g/mol
Exact Mass601.20
IUPAC Name6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2,4-bis(trifluoromethyl)-7,8-dihydroquinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESN[C@@H]1c2ccccc2CC12CCN(c1nc3n[nH]c(C4=CCCc5nc(C(F)(F)F)cc(C(F)(F)F)c54)c3c(=O)[nH]1)CC2
InChIInChI=1S/C29H25F6N7O/c30-28(31,32)17-12-19(29(33,34)35)37-18-7-3-6-16(20(17)18)22-21-24(41-40-22)38-26(39-25(21)43)42-10-8-27(9-11-42)13-14-4-1-2-5-15(14)23(27)36/h1-2,4-6,12,23H,3,7-11,13,36H2,(H2,38,39,40,41,43)/t23-/m1/s1
InChIKeyQAKPMRHHYWWHBP-HSZRJFAPSA-N
XLogP5.30
TPSA116.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.56
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2,4-bis(trifluoromethyl)-7,8-dihydroquinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Related Compounds

6-[(2R,4R)-4-amino-2-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-5-methyl-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 124147830
3-(6-amino-2-methylpyridin-3-yl)-6-[(2R,4R)-4-amino-2-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 124147833
5-methyl-3-pyridin-4-yl-6-[(3S)-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 124147972
6-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]-5-methyl-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 124148015
6-[(4R)-4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl]-3-(6-amino-2-methylpyridin-3-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 124148030
6-(4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl)-3-(6-amino-2-methyl-3-pyridinyl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135222960
3-(6-amino-2-methylpyridin-3-yl)-6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 135230847
6-(4-Amino-8-azaspiro[4.5]decan-8-yl)-3-[2-(trifluoromethyl)pyridin-3-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 137174605
6-(10-Amino-8-azaspiro[4.5]decan-8-yl)-3-[2-(trifluoromethyl)-3-pyridinyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 137215917
6-(4-amino-2,2-difluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 138593648
6-(3,3-difluoro-8-azaspiro[4.5]decan-8-yl)-5-methyl-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 138613459
3-(6-amino-2-methylpyridin-3-yl)-5-methyl-6-[(3S)-3-(trifluoromethyl)-8-azaspiro[4.5]decan-8-yl]-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 138613548

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2,4-bis(trifluoromethyl)-7,8-dihydroquinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2,4-bis(trifluoromethyl)-7,8-dihydroquinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166523203) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2,4-bis(trifluoromethyl)-7,8-dihydroquinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2,4-bis(trifluoromethyl)-7,8-dihydroquinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2,4-bis(trifluoromethyl)-7,8-dihydroquinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is N[C@@H]1c2ccccc2CC12CCN(c1nc3n[nH]c(C4=CCCc5nc(C(F)(F)F)cc(C(F)(F)F)c54)c3c(=O)[nH]1)CC2.
What is the InChIKey of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2,4-bis(trifluoromethyl)-7,8-dihydroquinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is QAKPMRHHYWWHBP-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H25F6N7O/c30-28(31,32)17-12-19(29(33,34)35)37-18-7-3-6-16(20(17)18)22-21-24(41-40-22)38-26(39-25(21)43)42-10-8-27(9-11-42)13-14-4-1-2-5-15(14)23(27)36/h1-2,4-6,12,23H,3,7-11,13,36H2,(H2,38,39,40,41,43)/t23-/m1/s1.
What are the key properties of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2,4-bis(trifluoromethyl)-7,8-dihydroquinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2,4-bis(trifluoromethyl)-7,8-dihydroquinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 601.56 g/mol, XLogP of 5.30, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[2,4-bis(trifluoromethyl)-7,8-dihydroquinolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166523203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).