8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]sulfanylpurine

C20H23N9S — CID 90166905

IUPAC8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]sulfanylpurine
SMILESCCn1ncc(-c2nc3c(S[C@H]4CCN(c5ccncn5)C4)ncnc3n2C)c1C
InChIInChI=1S/C20H23N9S/c1-4-29-13(2)15(9-25-29)18-26-17-19(27(18)3)23-12-24-20(17)30-14-6-8-28(10-14)16-5-7-21-11-22-16/h5,7,9,11-12,14H,4,6,8,10H2,1-3H3/t14-/m0/s1
InChIKeyROWKBLNPTYYUKN-AWEZNQCLSA-N
MW421.53 g/mol
LogP2.72
Rot. Bonds5

About 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]sulfanylpurine

8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]sulfanylpurine (PubChem CID 90166905) has the molecular formula C20H23N9S and a molecular weight of 421.53 g/mol. Its IUPAC name is 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]sulfanylpurine.

Molecular Properties

Compound Name8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]sulfanylpurine
PubChem CID90166905
Molecular FormulaC20H23N9S
Molecular Weight421.53 g/mol
Exact Mass421.18
IUPAC Name8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]sulfanylpurine
SMILESCCn1ncc(-c2nc3c(S[C@H]4CCN(c5ccncn5)C4)ncnc3n2C)c1C
InChIInChI=1S/C20H23N9S/c1-4-29-13(2)15(9-25-29)18-26-17-19(27(18)3)23-12-24-20(17)30-14-6-8-28(10-14)16-5-7-21-11-22-16/h5,7,9,11-12,14H,4,6,8,10H2,1-3H3/t14-/m0/s1
InChIKeyROWKBLNPTYYUKN-AWEZNQCLSA-N
XLogP2.72
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[7-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)imidazo[1,2-a]pyrimidin-2-yl]-1,3-thiazole
CID 118525795
(S)-cyclopropyl(3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)thio)pyrrolidin-1-yl)methanone
CID 90158019
(S)-1-(3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)thio)pyrrolidin-1-yl)propan-1-one
CID 90158054
(S)-ethyl 3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)thio)pyrrolidine-1-carboxylate
CID 90158055
(S)-isobutyl 3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)thio)pyrrolidine-1-carboxylate
CID 90158137
(S)-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-((1-(pyrimidin-4-yl)pyrrolidin-3-yl)thio)-9H-purine
CID 90158367
(S)-1-(3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)sulfonyl)pyrrolidin-1-yl)propan-1-one
CID 90158499
(S)-tert-butyl 3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)thio)pyrrolidine-1-carboxylate
CID 90159094
(S)-(3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)thio)pyrrolidin-1-yl)(1-methyl-1H-pyrazol-3-yl)methanone
CID 90159138
(S)-4-(3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)thio)pyrrolidin-1-yl)thieno[2,3-d]pyrimidine
CID 118377601
N-[6-(2-aminoethyl)-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]thieno[2,3-b]pyrazin-6-amine
CID 58873922
2-[4-[4-ethyl-5-(1-methylpyrazol-3-yl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-1-methylpyrazol-3-yl]-1,3-thiazole
CID 66979553

Frequently Asked Questions

What is the IUPAC name of 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]sulfanylpurine?
The IUPAC name of 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]sulfanylpurine (CID 90166905) is 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]sulfanylpurine.
What is the SMILES notation for 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]sulfanylpurine?
The canonical SMILES for 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]sulfanylpurine is CCn1ncc(-c2nc3c(S[C@H]4CCN(c5ccncn5)C4)ncnc3n2C)c1C.
What is the InChIKey of 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]sulfanylpurine?
The InChIKey is ROWKBLNPTYYUKN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23N9S/c1-4-29-13(2)15(9-25-29)18-26-17-19(27(18)3)23-12-24-20(17)30-14-6-8-28(10-14)16-5-7-21-11-22-16/h5,7,9,11-12,14H,4,6,8,10H2,1-3H3/t14-/m0/s1.
What are the key properties of 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]sulfanylpurine?
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]sulfanylpurine has a molecular weight of 421.53 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]sulfanylpurine is sourced from PubChem (CID 90166905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).