2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]-1,3-thiazole-5-carbonitrile

C24H22N8OS — CID 172767686

IUPAC2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]-1,3-thiazole-5-carbonitrile
SMILESC=C(c1ncc(C#N)s1)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12
InChIInChI=1S/C24H22N8OS/c1-13(22-27-12-15(11-25)34-22)18-17-20(31-30-18)28-23(29-21(17)33)32-8-6-24(7-9-32)10-14-4-2-3-5-16(14)19(24)26/h2-5,12,19H,1,6-10,26H2,(H2,28,29,30,31,33)/t19-/m1/s1
InChIKeyMNNKGINYKHLPQC-LJQANCHMSA-N
MW470.56 g/mol
LogP2.88
Rot. Bonds3

About 2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]-1,3-thiazole-5-carbonitrile

2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]-1,3-thiazole-5-carbonitrile (PubChem CID 172767686) has the molecular formula C24H22N8OS and a molecular weight of 470.56 g/mol. Its IUPAC name is 2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]-1,3-thiazole-5-carbonitrile
PubChem CID172767686
Molecular FormulaC24H22N8OS
Molecular Weight470.56 g/mol
Exact Mass470.16
IUPAC Name2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]-1,3-thiazole-5-carbonitrile
SMILESC=C(c1ncc(C#N)s1)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12
InChIInChI=1S/C24H22N8OS/c1-13(22-27-12-15(11-25)34-22)18-17-20(31-30-18)28-23(29-21(17)33)32-8-6-24(7-9-32)10-14-4-2-3-5-16(14)19(24)26/h2-5,12,19H,1,6-10,26H2,(H2,28,29,30,31,33)/t19-/m1/s1
InChIKeyMNNKGINYKHLPQC-LJQANCHMSA-N
XLogP2.88
TPSA140.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]-1,3-thiazole-5-carbonitrile (CID 172767686) is 2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]-1,3-thiazole-5-carbonitrile is C=C(c1ncc(C#N)s1)c1[nH]nc2nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)[nH]c(=O)c12.
What is the InChIKey of 2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]-1,3-thiazole-5-carbonitrile?
The InChIKey is MNNKGINYKHLPQC-LJQANCHMSA-N. The full InChI is InChI=1S/C24H22N8OS/c1-13(22-27-12-15(11-25)34-22)18-17-20(31-30-18)28-23(29-21(17)33)32-8-6-24(7-9-32)10-14-4-2-3-5-16(14)19(24)26/h2-5,12,19H,1,6-10,26H2,(H2,28,29,30,31,33)/t19-/m1/s1.
What are the key properties of 2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]-1,3-thiazole-5-carbonitrile?
2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]-1,3-thiazole-5-carbonitrile has a molecular weight of 470.56 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-3-yl]ethenyl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 172767686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).