(1S)-1-(tert-butylsulfinylmethylamino)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile

C24H28IN7OS — CID 155322360

IUPAC(1S)-1-(tert-butylsulfinylmethylamino)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile
SMILESCC(C)(C)S(=O)CN[C@@H]1c2cccc(C#N)c2CC12CCN(c1ncc(I)c3nncn13)CC2
InChIInChI=1S/C24H28IN7OS/c1-23(2,3)34(33)15-28-20-17-6-4-5-16(12-26)18(17)11-24(20)7-9-31(10-8-24)22-27-13-19(25)21-30-29-14-32(21)22/h4-6,13-14,20,28H,7-11,15H2,1-3H3/t20-,34?/m1/s1
InChIKeyNMXYNBAEKUPSTQ-DKVUXROGSA-N
MW589.51 g/mol
LogP3.58
Rot. Bonds4

About (1S)-1-(tert-butylsulfinylmethylamino)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile

(1S)-1-(tert-butylsulfinylmethylamino)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile (PubChem CID 155322360) has the molecular formula C24H28IN7OS and a molecular weight of 589.51 g/mol. Its IUPAC name is (1S)-1-(tert-butylsulfinylmethylamino)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile.

Molecular Properties

Compound Name(1S)-1-(tert-butylsulfinylmethylamino)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile
PubChem CID155322360
Molecular FormulaC24H28IN7OS
Molecular Weight589.51 g/mol
Exact Mass589.11
IUPAC Name(1S)-1-(tert-butylsulfinylmethylamino)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile
SMILESCC(C)(C)S(=O)CN[C@@H]1c2cccc(C#N)c2CC12CCN(c1ncc(I)c3nncn13)CC2
InChIInChI=1S/C24H28IN7OS/c1-23(2,3)34(33)15-28-20-17-6-4-5-16(12-26)18(17)11-24(20)7-9-31(10-8-24)22-27-13-19(25)21-30-29-14-32(21)22/h4-6,13-14,20,28H,7-11,15H2,1-3H3/t20-,34?/m1/s1
InChIKeyNMXYNBAEKUPSTQ-DKVUXROGSA-N
XLogP3.58
TPSA99.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(tert-butylsulfinylmethylamino)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile?
The IUPAC name of (1S)-1-(tert-butylsulfinylmethylamino)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile (CID 155322360) is (1S)-1-(tert-butylsulfinylmethylamino)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile.
What is the SMILES notation for (1S)-1-(tert-butylsulfinylmethylamino)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile?
The canonical SMILES for (1S)-1-(tert-butylsulfinylmethylamino)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile is CC(C)(C)S(=O)CN[C@@H]1c2cccc(C#N)c2CC12CCN(c1ncc(I)c3nncn13)CC2.
What is the InChIKey of (1S)-1-(tert-butylsulfinylmethylamino)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile?
The InChIKey is NMXYNBAEKUPSTQ-DKVUXROGSA-N. The full InChI is InChI=1S/C24H28IN7OS/c1-23(2,3)34(33)15-28-20-17-6-4-5-16(12-26)18(17)11-24(20)7-9-31(10-8-24)22-27-13-19(25)21-30-29-14-32(21)22/h4-6,13-14,20,28H,7-11,15H2,1-3H3/t20-,34?/m1/s1.
What are the key properties of (1S)-1-(tert-butylsulfinylmethylamino)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile?
(1S)-1-(tert-butylsulfinylmethylamino)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile has a molecular weight of 589.51 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(tert-butylsulfinylmethylamino)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[1,3-dihydroindene-2,4'-piperidine]-4-carbonitrile is sourced from PubChem (CID 155322360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).