(2S,3R)-2-amino-3-hydroxy-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]butanamide

C19H22N6O4S — CID 71574574

IUPAC(2S,3R)-2-amino-3-hydroxy-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]butanamide
SMILESC[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)N1CCc2ccc(-c3ncnc4[nH]ccc34)cc2C1
InChIInChI=1S/C19H22N6O4S/c1-11(26)16(20)19(27)24-30(28,29)25-7-5-12-2-3-13(8-14(12)9-25)17-15-4-6-21-18(15)23-10-22-17/h2-4,6,8,10-11,16,26H,5,7,9,20H2,1H3,(H,24,27)(H,21,22,23)/t11-,16+/m1/s1
InChIKeyTWJQKFNJORCUQW-BZNIZROVSA-N
MW430.49 g/mol
LogP0.05
Rot. Bonds5

About (2S,3R)-2-amino-3-hydroxy-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]butanamide

(2S,3R)-2-amino-3-hydroxy-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]butanamide (PubChem CID 71574574) has the molecular formula C19H22N6O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxy-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]butanamide.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-hydroxy-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]butanamide
PubChem CID71574574
Molecular FormulaC19H22N6O4S
Molecular Weight430.49 g/mol
Exact Mass430.14
IUPAC Name(2S,3R)-2-amino-3-hydroxy-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]butanamide
SMILESC[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)N1CCc2ccc(-c3ncnc4[nH]ccc34)cc2C1
InChIInChI=1S/C19H22N6O4S/c1-11(26)16(20)19(27)24-30(28,29)25-7-5-12-2-3-13(8-14(12)9-25)17-15-4-6-21-18(15)23-10-22-17/h2-4,6,8,10-11,16,26H,5,7,9,20H2,1H3,(H,24,27)(H,21,22,23)/t11-,16+/m1/s1
InChIKeyTWJQKFNJORCUQW-BZNIZROVSA-N
XLogP0.05
TPSA154.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-2-amino-3-hydroxy-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]butanamide with MolForge

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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)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]butanamide?
The IUPAC name of (2S,3R)-2-amino-3-hydroxy-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]butanamide (CID 71574574) is (2S,3R)-2-amino-3-hydroxy-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]butanamide.
What is the SMILES notation for (2S,3R)-2-amino-3-hydroxy-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]butanamide?
The canonical SMILES for (2S,3R)-2-amino-3-hydroxy-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]butanamide is C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)N1CCc2ccc(-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)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]butanamide?
The InChIKey is TWJQKFNJORCUQW-BZNIZROVSA-N. The full InChI is InChI=1S/C19H22N6O4S/c1-11(26)16(20)19(27)24-30(28,29)25-7-5-12-2-3-13(8-14(12)9-25)17-15-4-6-21-18(15)23-10-22-17/h2-4,6,8,10-11,16,26H,5,7,9,20H2,1H3,(H,24,27)(H,21,22,23)/t11-,16+/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-hydroxy-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]butanamide?
(2S,3R)-2-amino-3-hydroxy-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]butanamide has a molecular weight of 430.49 g/mol, XLogP of 0.05, 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)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]butanamide is sourced from PubChem (CID 71574574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).