tert-butyl-[[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium

C23H29IN6O2S2 — CID 174078013

IUPACtert-butyl-[[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium
SMILESCSc1ccc2c(c1)[C@@H](N[S+]([O-])C(C)(C)C)C1(CCN(c3nc4n[nH]c(I)c4c(=O)[nH]3)CC1)C2
InChIInChI=1S/C23H29IN6O2S2/c1-22(2,3)34(32)29-17-15-11-14(33-4)6-5-13(15)12-23(17)7-9-30(10-8-23)21-25-19-16(20(31)26-21)18(24)27-28-19/h5-6,11,17,29H,7-10,12H2,1-4H3,(H2,25,26,27,28,31)/t17-,34?/m1/s1
InChIKeyKTPHOCXIZDNDFB-DZKOEQQVSA-N
MW612.56 g/mol
LogP3.91
Rot. Bonds4

About tert-butyl-[[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium

tert-butyl-[[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium (PubChem CID 174078013) has the molecular formula C23H29IN6O2S2 and a molecular weight of 612.56 g/mol. Its IUPAC name is tert-butyl-[[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium
PubChem CID174078013
Molecular FormulaC23H29IN6O2S2
Molecular Weight612.56 g/mol
Exact Mass612.08
IUPAC Nametert-butyl-[[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium
SMILESCSc1ccc2c(c1)[C@@H](N[S+]([O-])C(C)(C)C)C1(CCN(c3nc4n[nH]c(I)c4c(=O)[nH]3)CC1)C2
InChIInChI=1S/C23H29IN6O2S2/c1-22(2,3)34(32)29-17-15-11-14(33-4)6-5-13(15)12-23(17)7-9-30(10-8-23)21-25-19-16(20(31)26-21)18(24)27-28-19/h5-6,11,17,29H,7-10,12H2,1-4H3,(H2,25,26,27,28,31)/t17-,34?/m1/s1
InChIKeyKTPHOCXIZDNDFB-DZKOEQQVSA-N
XLogP3.91
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.56
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl-[[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium (CID 174078013) is tert-butyl-[[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium is CSc1ccc2c(c1)[C@@H](N[S+]([O-])C(C)(C)C)C1(CCN(c3nc4n[nH]c(I)c4c(=O)[nH]3)CC1)C2.
What is the InChIKey of tert-butyl-[[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium?
The InChIKey is KTPHOCXIZDNDFB-DZKOEQQVSA-N. The full InChI is InChI=1S/C23H29IN6O2S2/c1-22(2,3)34(32)29-17-15-11-14(33-4)6-5-13(15)12-23(17)7-9-30(10-8-23)21-25-19-16(20(31)26-21)18(24)27-28-19/h5-6,11,17,29H,7-10,12H2,1-4H3,(H2,25,26,27,28,31)/t17-,34?/m1/s1.
What are the key properties of tert-butyl-[[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium?
tert-butyl-[[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium has a molecular weight of 612.56 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S)-1'-(3-iodo-4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-6-methylsulfanylspiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium is sourced from PubChem (CID 174078013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).