5-[[4-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpyridine-3-sulfonamide

C20H24ClN7O2S2 — CID 71561526

IUPAC5-[[4-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpyridine-3-sulfonamide
SMILESCCc1[nH]c2nc(Sc3cncc(S(=O)(=O)N(C)C)c3)nc(N3C[C@@H]4C(N)[C@@H]4C3)c2c1Cl
InChIInChI=1S/C20H24ClN7O2S2/c1-4-14-16(21)15-18(24-14)25-20(26-19(15)28-8-12-13(9-28)17(12)22)31-10-5-11(7-23-6-10)32(29,30)27(2)3/h5-7,12-13,17H,4,8-9,22H2,1-3H3,(H,24,25,26)/t12-,13+,17?
InChIKeyLEERBBRZWJUZER-MPYYAJLASA-N
MW494.05 g/mol
LogP2.36
Rot. Bonds6

About 5-[[4-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpyridine-3-sulfonamide

5-[[4-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpyridine-3-sulfonamide (PubChem CID 71561526) has the molecular formula C20H24ClN7O2S2 and a molecular weight of 494.05 g/mol. Its IUPAC name is 5-[[4-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[[4-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpyridine-3-sulfonamide
PubChem CID71561526
Molecular FormulaC20H24ClN7O2S2
Molecular Weight494.05 g/mol
Exact Mass493.11
IUPAC Name5-[[4-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpyridine-3-sulfonamide
SMILESCCc1[nH]c2nc(Sc3cncc(S(=O)(=O)N(C)C)c3)nc(N3C[C@@H]4C(N)[C@@H]4C3)c2c1Cl
InChIInChI=1S/C20H24ClN7O2S2/c1-4-14-16(21)15-18(24-14)25-20(26-19(15)28-8-12-13(9-28)17(12)22)31-10-5-11(7-23-6-10)32(29,30)27(2)3/h5-7,12-13,17H,4,8-9,22H2,1-3H3,(H,24,25,26)/t12-,13+,17?
InChIKeyLEERBBRZWJUZER-MPYYAJLASA-N
XLogP2.36
TPSA121.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.05
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[[4-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpyridine-3-sulfonamide?
The IUPAC name of 5-[[4-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpyridine-3-sulfonamide (CID 71561526) is 5-[[4-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpyridine-3-sulfonamide.
What is the SMILES notation for 5-[[4-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpyridine-3-sulfonamide?
The canonical SMILES for 5-[[4-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpyridine-3-sulfonamide is CCc1[nH]c2nc(Sc3cncc(S(=O)(=O)N(C)C)c3)nc(N3C[C@@H]4C(N)[C@@H]4C3)c2c1Cl.
What is the InChIKey of 5-[[4-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpyridine-3-sulfonamide?
The InChIKey is LEERBBRZWJUZER-MPYYAJLASA-N. The full InChI is InChI=1S/C20H24ClN7O2S2/c1-4-14-16(21)15-18(24-14)25-20(26-19(15)28-8-12-13(9-28)17(12)22)31-10-5-11(7-23-6-10)32(29,30)27(2)3/h5-7,12-13,17H,4,8-9,22H2,1-3H3,(H,24,25,26)/t12-,13+,17?.
What are the key properties of 5-[[4-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpyridine-3-sulfonamide?
5-[[4-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpyridine-3-sulfonamide has a molecular weight of 494.05 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N,N-dimethylpyridine-3-sulfonamide is sourced from PubChem (CID 71561526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).