6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(difluoromethoxy)-4-pyridinyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C27H27F2N7O2 — CID 166523340

IUPAC6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(difluoromethoxy)-4-pyridinyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESN[C@@H]1c2ccccc2CC12CCN(c1nc3n[nH]c(C4(c5ccnc(OC(F)F)c5)CC4)c3c(=O)[nH]1)CC2
InChIInChI=1S/C27H27F2N7O2/c28-24(29)38-18-13-16(5-10-31-18)27(6-7-27)21-19-22(35-34-21)32-25(33-23(19)37)36-11-8-26(9-12-36)14-15-3-1-2-4-17(15)20(26)30/h1-5,10,13,20,24H,6-9,11-12,14,30H2,(H2,32,33,34,35,37)/t20-/m1/s1
InChIKeyKRRVSKHZVGQIEO-HXUWFJFHSA-N
MW519.56 g/mol
LogP3.57
Rot. Bonds5

About 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(difluoromethoxy)-4-pyridinyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(difluoromethoxy)-4-pyridinyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166523340) has the molecular formula C27H27F2N7O2 and a molecular weight of 519.56 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(difluoromethoxy)-4-pyridinyl]cyclopropyl]-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-[1-[2-(difluoromethoxy)-4-pyridinyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID166523340
Molecular FormulaC27H27F2N7O2
Molecular Weight519.56 g/mol
Exact Mass519.22
IUPAC Name6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(difluoromethoxy)-4-pyridinyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESN[C@@H]1c2ccccc2CC12CCN(c1nc3n[nH]c(C4(c5ccnc(OC(F)F)c5)CC4)c3c(=O)[nH]1)CC2
InChIInChI=1S/C27H27F2N7O2/c28-24(29)38-18-13-16(5-10-31-18)27(6-7-27)21-19-22(35-34-21)32-25(33-23(19)37)36-11-8-26(9-12-36)14-15-3-1-2-4-17(15)20(26)30/h1-5,10,13,20,24H,6-9,11-12,14,30H2,(H2,32,33,34,35,37)/t20-/m1/s1
InChIKeyKRRVSKHZVGQIEO-HXUWFJFHSA-N
XLogP3.57
TPSA125.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-[1-[2-(difluoromethoxy)-4-pyridinyl]cyclopropyl]-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-[1-[2-(difluoromethoxy)-4-pyridinyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166523340) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(difluoromethoxy)-4-pyridinyl]cyclopropyl]-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-[1-[2-(difluoromethoxy)-4-pyridinyl]cyclopropyl]-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-[1-[2-(difluoromethoxy)-4-pyridinyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is N[C@@H]1c2ccccc2CC12CCN(c1nc3n[nH]c(C4(c5ccnc(OC(F)F)c5)CC4)c3c(=O)[nH]1)CC2.
What is the InChIKey of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(difluoromethoxy)-4-pyridinyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is KRRVSKHZVGQIEO-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H27F2N7O2/c28-24(29)38-18-13-16(5-10-31-18)27(6-7-27)21-19-22(35-34-21)32-25(33-23(19)37)36-11-8-26(9-12-36)14-15-3-1-2-4-17(15)20(26)30/h1-5,10,13,20,24H,6-9,11-12,14,30H2,(H2,32,33,34,35,37)/t20-/m1/s1.
What are the key properties of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(difluoromethoxy)-4-pyridinyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-[2-(difluoromethoxy)-4-pyridinyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 519.56 g/mol, XLogP of 3.57, 5 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-[1-[2-(difluoromethoxy)-4-pyridinyl]cyclopropyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166523340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).