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

C29H29F3N8O — CID 166523235

IUPAC6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinazolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCC1(C)C=C(c2[nH]nc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)[nH]c(=O)c23)c2cnc(C(F)(F)F)nc2C1
InChIInChI=1S/C29H29F3N8O/c1-27(2)12-17(18-14-34-25(29(30,31)32)35-19(18)13-27)21-20-23(39-38-21)36-26(37-24(20)41)40-9-7-28(8-10-40)11-15-5-3-4-6-16(15)22(28)33/h3-6,12,14,22H,7-11,13,33H2,1-2H3,(H2,36,37,38,39,41)/t22-/m1/s1
InChIKeyVOGWJIGNNAQLHE-JOCHJYFZSA-N
MW562.60 g/mol
LogP4.31
Rot. Bonds2

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

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinazolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166523235) has the molecular formula C29H29F3N8O and a molecular weight of 562.60 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinazolin-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-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinazolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID166523235
Molecular FormulaC29H29F3N8O
Molecular Weight562.60 g/mol
Exact Mass562.24
IUPAC Name6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinazolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCC1(C)C=C(c2[nH]nc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)[nH]c(=O)c23)c2cnc(C(F)(F)F)nc2C1
InChIInChI=1S/C29H29F3N8O/c1-27(2)12-17(18-14-34-25(29(30,31)32)35-19(18)13-27)21-20-23(39-38-21)36-26(37-24(20)41)40-9-7-28(8-10-40)11-15-5-3-4-6-16(15)22(28)33/h3-6,12,14,22H,7-11,13,33H2,1-2H3,(H2,36,37,38,39,41)/t22-/m1/s1
InChIKeyVOGWJIGNNAQLHE-JOCHJYFZSA-N
XLogP4.31
TPSA129.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.60
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinazolin-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-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinazolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166523235) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinazolin-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-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinazolin-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-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinazolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is CC1(C)C=C(c2[nH]nc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5N)[nH]c(=O)c23)c2cnc(C(F)(F)F)nc2C1.
What is the InChIKey of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinazolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is VOGWJIGNNAQLHE-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H29F3N8O/c1-27(2)12-17(18-14-34-25(29(30,31)32)35-19(18)13-27)21-20-23(39-38-21)36-26(37-24(20)41)40-9-7-28(8-10-40)11-15-5-3-4-6-16(15)22(28)33/h3-6,12,14,22H,7-11,13,33H2,1-2H3,(H2,36,37,38,39,41)/t22-/m1/s1.
What are the key properties of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinazolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinazolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 562.60 g/mol, XLogP of 4.31, 2 rotatable bonds, 3 hydrogen bond donors, and 7 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-[7,7-dimethyl-2-(trifluoromethyl)-8H-quinazolin-5-yl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166523235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).