[4-amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite

C12H14IN7S — CID 145336822

IUPAC[4-amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
SMILESCC(C)n1cc(Nc2nc(N)c3ccn(SI)c3n2)cn1
InChIInChI=1S/C12H14IN7S/c1-7(2)19-6-8(5-15-19)16-12-17-10(14)9-3-4-20(21-13)11(9)18-12/h3-7H,1-2H3,(H3,14,16,17,18)
InChIKeyBHOSMRZTJDQHCK-UHFFFAOYSA-N
MW415.26 g/mol
LogP3.38
Rot. Bonds4

About [4-amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite

[4-amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite (PubChem CID 145336822) has the molecular formula C12H14IN7S and a molecular weight of 415.26 g/mol. Its IUPAC name is [4-amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite.

Molecular Properties

Compound Name[4-amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
PubChem CID145336822
Molecular FormulaC12H14IN7S
Molecular Weight415.26 g/mol
Exact Mass415.01
IUPAC Name[4-amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
SMILESCC(C)n1cc(Nc2nc(N)c3ccn(SI)c3n2)cn1
InChIInChI=1S/C12H14IN7S/c1-7(2)19-6-8(5-15-19)16-12-17-10(14)9-3-4-20(21-13)11(9)18-12/h3-7H,1-2H3,(H3,14,16,17,18)
InChIKeyBHOSMRZTJDQHCK-UHFFFAOYSA-N
XLogP3.38
TPSA86.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.26
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(1S)-1-cyclopropylethyl]amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite
CID 135224269
8-propan-2-yl-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 163196400
4-N-fluoro-2-N-(1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 145336760
(3R)-3-[4-amino-2-[(1-methylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylic acid
CID 175149986
2-amino-3-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide
CID 115545956
3-amino-4-[(1-propan-2-ylpyrazol-4-yl)amino]benzamide
CID 55131641
5-iodo-N-(1-propan-2-ylpyrazol-4-yl)pyrimidin-4-amine
CID 66341929
7-(4-methylphenyl)sulfonyl-2-N-(1-propan-2-ylpyrazol-4-yl)-4-N-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane
CID 160597427
2,4-diamino-N-(1-propan-2-ylpyrazol-4-yl)benzamide
CID 62902803
4-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid
CID 62902330
2-chloro-6-[(1-propan-2-ylpyrazol-4-yl)amino]benzoic acid
CID 62902381
2-[[6-[(1-propan-2-ylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]benzonitrile
CID 52914279

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?
The IUPAC name of [4-amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite (CID 145336822) is [4-amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite.
What is the SMILES notation for [4-amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?
The canonical SMILES for [4-amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite is CC(C)n1cc(Nc2nc(N)c3ccn(SI)c3n2)cn1.
What is the InChIKey of [4-amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?
The InChIKey is BHOSMRZTJDQHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN7S/c1-7(2)19-6-8(5-15-19)16-12-17-10(14)9-3-4-20(21-13)11(9)18-12/h3-7H,1-2H3,(H3,14,16,17,18).
What are the key properties of [4-amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite?
[4-amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite has a molecular weight of 415.26 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidin-7-yl] thiohypoiodite is sourced from PubChem (CID 145336822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).