(3S)-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-hydroxypyrrolidine-1-sulfonamide

C20H18F2N8O3S — CID 127046082

IUPAC(3S)-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-hydroxypyrrolidine-1-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)N1CC[C@H](O)C1
InChIInChI=1S/C20H18F2N8O3S/c21-13-3-4-14(29-34(32,33)30-7-5-11(31)8-30)15(22)17(13)28-19-12(2-1-6-23-19)16-18-20(26-9-24-16)27-10-25-18/h1-4,6,9-11,29,31H,5,7-8H2,(H,23,28)(H,24,25,26,27)/t11-/m0/s1
InChIKeyZHQDXUJBHCRZBE-NSHDSACASA-N
MW488.48 g/mol
LogP2.16
Rot. Bonds6

About (3S)-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-hydroxypyrrolidine-1-sulfonamide

(3S)-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-hydroxypyrrolidine-1-sulfonamide (PubChem CID 127046082) has the molecular formula C20H18F2N8O3S and a molecular weight of 488.48 g/mol. Its IUPAC name is (3S)-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-hydroxypyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name(3S)-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-hydroxypyrrolidine-1-sulfonamide
PubChem CID127046082
Molecular FormulaC20H18F2N8O3S
Molecular Weight488.48 g/mol
Exact Mass488.12
IUPAC Name(3S)-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-hydroxypyrrolidine-1-sulfonamide
SMILESO=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)N1CC[C@H](O)C1
InChIInChI=1S/C20H18F2N8O3S/c21-13-3-4-14(29-34(32,33)30-7-5-11(31)8-30)15(22)17(13)28-19-12(2-1-6-23-19)16-18-20(26-9-24-16)27-10-25-18/h1-4,6,9-11,29,31H,5,7-8H2,(H,23,28)(H,24,25,26,27)/t11-/m0/s1
InChIKeyZHQDXUJBHCRZBE-NSHDSACASA-N
XLogP2.16
TPSA149.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-hydroxypyrrolidine-1-sulfonamide?
The IUPAC name of (3S)-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-hydroxypyrrolidine-1-sulfonamide (CID 127046082) is (3S)-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-hydroxypyrrolidine-1-sulfonamide.
What is the SMILES notation for (3S)-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-hydroxypyrrolidine-1-sulfonamide?
The canonical SMILES for (3S)-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-hydroxypyrrolidine-1-sulfonamide is O=S(=O)(Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F)N1CC[C@H](O)C1.
What is the InChIKey of (3S)-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-hydroxypyrrolidine-1-sulfonamide?
The InChIKey is ZHQDXUJBHCRZBE-NSHDSACASA-N. The full InChI is InChI=1S/C20H18F2N8O3S/c21-13-3-4-14(29-34(32,33)30-7-5-11(31)8-30)15(22)17(13)28-19-12(2-1-6-23-19)16-18-20(26-9-24-16)27-10-25-18/h1-4,6,9-11,29,31H,5,7-8H2,(H,23,28)(H,24,25,26,27)/t11-/m0/s1.
What are the key properties of (3S)-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-hydroxypyrrolidine-1-sulfonamide?
(3S)-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-hydroxypyrrolidine-1-sulfonamide has a molecular weight of 488.48 g/mol, XLogP of 2.16, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-3-hydroxypyrrolidine-1-sulfonamide is sourced from PubChem (CID 127046082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).