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

C25H23Cl2N7O — CID 166823201

IUPAC6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(5,6-dichloro-3-pyridinyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESC=C(c1cnc(Cl)c(Cl)c1)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12
InChIInChI=1S/C25H23Cl2N7O/c1-13(15-10-17(26)21(27)29-12-15)19-18-22(33-32-19)30-24(31-23(18)35)34-8-6-25(7-9-34)11-14-4-2-3-5-16(14)20(25)28/h2-5,10,12,20H,1,6-9,11,28H2,(H2,30,31,32,33,35)/t20-/m1/s1
InChIKeyBSBZETAILAOWMX-HXUWFJFHSA-N
MW508.41 g/mol
LogP4.25
Rot. Bonds3

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

6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(5,6-dichloro-3-pyridinyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 166823201) has the molecular formula C25H23Cl2N7O and a molecular weight of 508.41 g/mol. Its IUPAC name is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(5,6-dichloro-3-pyridinyl)ethenyl]-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-(5,6-dichloro-3-pyridinyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID166823201
Molecular FormulaC25H23Cl2N7O
Molecular Weight508.41 g/mol
Exact Mass507.13
IUPAC Name6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(5,6-dichloro-3-pyridinyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESC=C(c1cnc(Cl)c(Cl)c1)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12
InChIInChI=1S/C25H23Cl2N7O/c1-13(15-10-17(26)21(27)29-12-15)19-18-22(33-32-19)30-24(31-23(18)35)34-8-6-25(7-9-34)11-14-4-2-3-5-16(14)20(25)28/h2-5,10,12,20H,1,6-9,11,28H2,(H2,30,31,32,33,35)/t20-/m1/s1
InChIKeyBSBZETAILAOWMX-HXUWFJFHSA-N
XLogP4.25
TPSA116.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.41
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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-(5,6-dichloro-3-pyridinyl)ethenyl]-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-(5,6-dichloro-3-pyridinyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 166823201) is 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(5,6-dichloro-3-pyridinyl)ethenyl]-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-(5,6-dichloro-3-pyridinyl)ethenyl]-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-(5,6-dichloro-3-pyridinyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is C=C(c1cnc(Cl)c(Cl)c1)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12.
What is the InChIKey of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(5,6-dichloro-3-pyridinyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is BSBZETAILAOWMX-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H23Cl2N7O/c1-13(15-10-17(26)21(27)29-12-15)19-18-22(33-32-19)30-24(31-23(18)35)34-8-6-25(7-9-34)11-14-4-2-3-5-16(14)20(25)28/h2-5,10,12,20H,1,6-9,11,28H2,(H2,30,31,32,33,35)/t20-/m1/s1.
What are the key properties of 6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(5,6-dichloro-3-pyridinyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-[1-(5,6-dichloro-3-pyridinyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 508.41 g/mol, XLogP of 4.25, 3 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-[1-(5,6-dichloro-3-pyridinyl)ethenyl]-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 166823201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).