4-propan-2-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine

C9H11N3S — CID 123796055

IUPAC4-propan-2-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCC(C)Sc1ncnc2[nH]ccc12
InChIInChI=1S/C9H11N3S/c1-6(2)13-9-7-3-4-10-8(7)11-5-12-9/h3-6H,1-2H3,(H,10,11,12)
InChIKeyABUBIEHNXQXFSP-UHFFFAOYSA-N
MW193.28 g/mol
LogP2.46
Rot. Bonds2

About 4-propan-2-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine

4-propan-2-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 123796055) has the molecular formula C9H11N3S and a molecular weight of 193.28 g/mol. Its IUPAC name is 4-propan-2-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-propan-2-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID123796055
Molecular FormulaC9H11N3S
Molecular Weight193.28 g/mol
Exact Mass193.07
IUPAC Name4-propan-2-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCC(C)Sc1ncnc2[nH]ccc12
InChIInChI=1S/C9H11N3S/c1-6(2)13-9-7-3-4-10-8(7)11-5-12-9/h3-6H,1-2H3,(H,10,11,12)
InChIKeyABUBIEHNXQXFSP-UHFFFAOYSA-N
XLogP2.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 175758651
4-(3-methylbut-1-en-2-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 11644053
4-fluoro-7H-pyrrolo[2,3-d]pyrimidine
CID 77134589
7H-pyrrolo[2,3-d]pyrimidine-4-thiolate
CID 59609036
7H-pyrrolo[2,3-d]pyrimidin-4-amine;dihydrochloride
CID 22736352
4-(1-phenylethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 58691728
(2S,3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butan-2-ol
CID 175668026
(1R)-1-(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)ethanamine
CID 131183370
(2S,3R)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butane-1,3-diol
CID 175667925
4-prop-1-enyl-7H-pyrrolo[2,3-d]pyrimidine
CID 73037755
ethyl 4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylsulfanyl)butanoate
CID 139992078
(2R)-3-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 122050876

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-propan-2-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine (CID 123796055) is 4-propan-2-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-propan-2-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-propan-2-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine is CC(C)Sc1ncnc2[nH]ccc12.
What is the InChIKey of 4-propan-2-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is ABUBIEHNXQXFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S/c1-6(2)13-9-7-3-4-10-8(7)11-5-12-9/h3-6H,1-2H3,(H,10,11,12).
What are the key properties of 4-propan-2-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine?
4-propan-2-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 193.28 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 123796055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).