(2R)-2-[[6-[[(3R,4R)-4-fluoro-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol

C18H30FN7O3S — CID 171802353

IUPAC(2R)-2-[[6-[[(3R,4R)-4-fluoro-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(N[C@@H]2CN(S(C)(=O)=O)C[C@H]2F)c2ncn(C(C)C)c2n1
InChIInChI=1S/C18H30FN7O3S/c1-10(2)14(8-27)22-18-23-16(15-17(24-18)26(9-20-15)11(3)4)21-13-7-25(6-12(13)19)30(5,28)29/h9-14,27H,6-8H2,1-5H3,(H2,21,22,23,24)/t12-,13-,14+/m1/s1
InChIKeyRSTJQLYAVUOVAK-MCIONIFRSA-N
MW443.55 g/mol
LogP1.23
Rot. Bonds8

About (2R)-2-[[6-[[(3R,4R)-4-fluoro-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol

(2R)-2-[[6-[[(3R,4R)-4-fluoro-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol (PubChem CID 171802353) has the molecular formula C18H30FN7O3S and a molecular weight of 443.55 g/mol. Its IUPAC name is (2R)-2-[[6-[[(3R,4R)-4-fluoro-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[6-[[(3R,4R)-4-fluoro-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
PubChem CID171802353
Molecular FormulaC18H30FN7O3S
Molecular Weight443.55 g/mol
Exact Mass443.21
IUPAC Name(2R)-2-[[6-[[(3R,4R)-4-fluoro-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@H](CO)Nc1nc(N[C@@H]2CN(S(C)(=O)=O)C[C@H]2F)c2ncn(C(C)C)c2n1
InChIInChI=1S/C18H30FN7O3S/c1-10(2)14(8-27)22-18-23-16(15-17(24-18)26(9-20-15)11(3)4)21-13-7-25(6-12(13)19)30(5,28)29/h9-14,27H,6-8H2,1-5H3,(H2,21,22,23,24)/t12-,13-,14+/m1/s1
InChIKeyRSTJQLYAVUOVAK-MCIONIFRSA-N
XLogP1.23
TPSA125.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[[6-[[(3R,4R)-4-fluoro-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[[(3R,4R)-4-fluoro-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2R)-2-[[6-[[(3R,4R)-4-fluoro-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol (CID 171802353) is (2R)-2-[[6-[[(3R,4R)-4-fluoro-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2R)-2-[[6-[[(3R,4R)-4-fluoro-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2R)-2-[[6-[[(3R,4R)-4-fluoro-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol is CC(C)[C@H](CO)Nc1nc(N[C@@H]2CN(S(C)(=O)=O)C[C@H]2F)c2ncn(C(C)C)c2n1.
What is the InChIKey of (2R)-2-[[6-[[(3R,4R)-4-fluoro-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol?
The InChIKey is RSTJQLYAVUOVAK-MCIONIFRSA-N. The full InChI is InChI=1S/C18H30FN7O3S/c1-10(2)14(8-27)22-18-23-16(15-17(24-18)26(9-20-15)11(3)4)21-13-7-25(6-12(13)19)30(5,28)29/h9-14,27H,6-8H2,1-5H3,(H2,21,22,23,24)/t12-,13-,14+/m1/s1.
What are the key properties of (2R)-2-[[6-[[(3R,4R)-4-fluoro-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol?
(2R)-2-[[6-[[(3R,4R)-4-fluoro-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol has a molecular weight of 443.55 g/mol, XLogP of 1.23, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[[(3R,4R)-4-fluoro-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 171802353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).