2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol

C19H31N7O4S — CID 171802550

IUPAC2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol
SMILESCC(C)n1cnc2c(N[C@H]3CCN(S(C)(=O)=O)C3)nc(NC(CO)C3CCCO3)nc21
InChIInChI=1S/C19H31N7O4S/c1-12(2)26-11-20-16-17(21-13-6-7-25(9-13)31(3,28)29)23-19(24-18(16)26)22-14(10-27)15-5-4-8-30-15/h11-15,27H,4-10H2,1-3H3,(H2,21,22,23,24)/t13-,14?,15?/m0/s1
InChIKeyJEDSGLYKNIGXRS-NFOMZHRRSA-N
MW453.57 g/mol
LogP0.80
Rot. Bonds8

About 2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol

2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol (PubChem CID 171802550) has the molecular formula C19H31N7O4S and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol.

Molecular Properties

Compound Name2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol
PubChem CID171802550
Molecular FormulaC19H31N7O4S
Molecular Weight453.57 g/mol
Exact Mass453.22
IUPAC Name2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol
SMILESCC(C)n1cnc2c(N[C@H]3CCN(S(C)(=O)=O)C3)nc(NC(CO)C3CCCO3)nc21
InChIInChI=1S/C19H31N7O4S/c1-12(2)26-11-20-16-17(21-13-6-7-25(9-13)31(3,28)29)23-19(24-18(16)26)22-14(10-27)15-5-4-8-30-15/h11-15,27H,4-10H2,1-3H3,(H2,21,22,23,24)/t13-,14?,15?/m0/s1
InChIKeyJEDSGLYKNIGXRS-NFOMZHRRSA-N
XLogP0.80
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol?
The IUPAC name of 2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol (CID 171802550) is 2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol.
What is the SMILES notation for 2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol?
The canonical SMILES for 2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol is CC(C)n1cnc2c(N[C@H]3CCN(S(C)(=O)=O)C3)nc(NC(CO)C3CCCO3)nc21.
What is the InChIKey of 2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol?
The InChIKey is JEDSGLYKNIGXRS-NFOMZHRRSA-N. The full InChI is InChI=1S/C19H31N7O4S/c1-12(2)26-11-20-16-17(21-13-6-7-25(9-13)31(3,28)29)23-19(24-18(16)26)22-14(10-27)15-5-4-8-30-15/h11-15,27H,4-10H2,1-3H3,(H2,21,22,23,24)/t13-,14?,15?/m0/s1.
What are the key properties of 2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol?
2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol has a molecular weight of 453.57 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol is sourced from PubChem (CID 171802550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).