(2S,3R)-2-amino-3-hydroxy-N-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)naphthalen-2-yl]sulfonylbutanamide

C20H19N5O4S — CID 71574572

IUPAC(2S,3R)-2-amino-3-hydroxy-N-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)naphthalen-2-yl]sulfonylbutanamide
SMILESC[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccc(-c3ncnc4[nH]ccc34)cc2c1
InChIInChI=1S/C20H19N5O4S/c1-11(26)17(21)20(27)25-30(28,29)15-5-4-12-2-3-13(8-14(12)9-15)18-16-6-7-22-19(16)24-10-23-18/h2-11,17,26H,21H2,1H3,(H,25,27)(H,22,23,24)/t11-,17+/m1/s1
InChIKeyURBCTQBKEJDJNF-DIFFPNOSSA-N
MW425.47 g/mol
LogP1.29
Rot. Bonds5

About (2S,3R)-2-amino-3-hydroxy-N-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)naphthalen-2-yl]sulfonylbutanamide

(2S,3R)-2-amino-3-hydroxy-N-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)naphthalen-2-yl]sulfonylbutanamide (PubChem CID 71574572) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxy-N-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)naphthalen-2-yl]sulfonylbutanamide.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-hydroxy-N-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)naphthalen-2-yl]sulfonylbutanamide
PubChem CID71574572
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name(2S,3R)-2-amino-3-hydroxy-N-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)naphthalen-2-yl]sulfonylbutanamide
SMILESC[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccc(-c3ncnc4[nH]ccc34)cc2c1
InChIInChI=1S/C20H19N5O4S/c1-11(26)17(21)20(27)25-30(28,29)15-5-4-12-2-3-13(8-14(12)9-15)18-16-6-7-22-19(16)24-10-23-18/h2-11,17,26H,21H2,1H3,(H,25,27)(H,22,23,24)/t11-,17+/m1/s1
InChIKeyURBCTQBKEJDJNF-DIFFPNOSSA-N
XLogP1.29
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxy-N-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)naphthalen-2-yl]sulfonylbutanamide?
The IUPAC name of (2S,3R)-2-amino-3-hydroxy-N-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)naphthalen-2-yl]sulfonylbutanamide (CID 71574572) is (2S,3R)-2-amino-3-hydroxy-N-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)naphthalen-2-yl]sulfonylbutanamide.
What is the SMILES notation for (2S,3R)-2-amino-3-hydroxy-N-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)naphthalen-2-yl]sulfonylbutanamide?
The canonical SMILES for (2S,3R)-2-amino-3-hydroxy-N-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)naphthalen-2-yl]sulfonylbutanamide is C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccc(-c3ncnc4[nH]ccc34)cc2c1.
What is the InChIKey of (2S,3R)-2-amino-3-hydroxy-N-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)naphthalen-2-yl]sulfonylbutanamide?
The InChIKey is URBCTQBKEJDJNF-DIFFPNOSSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-11(26)17(21)20(27)25-30(28,29)15-5-4-12-2-3-13(8-14(12)9-15)18-16-6-7-22-19(16)24-10-23-18/h2-11,17,26H,21H2,1H3,(H,25,27)(H,22,23,24)/t11-,17+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-hydroxy-N-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)naphthalen-2-yl]sulfonylbutanamide?
(2S,3R)-2-amino-3-hydroxy-N-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)naphthalen-2-yl]sulfonylbutanamide has a molecular weight of 425.47 g/mol, XLogP of 1.29, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-hydroxy-N-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)naphthalen-2-yl]sulfonylbutanamide is sourced from PubChem (CID 71574572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).