N-(3-methoxypropyl)-2-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide

C21H22N6O3S — CID 68567951

IUPACN-(3-methoxypropyl)-2-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1ccccc1Nc1nccc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C21H22N6O3S/c1-30-14-4-10-25-31(28,29)19-6-3-2-5-18(19)27-21-24-13-9-17(26-21)15-7-11-22-20-16(15)8-12-23-20/h2-3,5-9,11-13,25H,4,10,14H2,1H3,(H,22,23)(H,24,26,27)
InChIKeyCVOFJQHVYVRWKF-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.08
Rot. Bonds9

About N-(3-methoxypropyl)-2-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide

N-(3-methoxypropyl)-2-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 68567951) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID68567951
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC NameN-(3-methoxypropyl)-2-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOCCCNS(=O)(=O)c1ccccc1Nc1nccc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C21H22N6O3S/c1-30-14-4-10-25-31(28,29)19-6-3-2-5-18(19)27-21-24-13-9-17(26-21)15-7-11-22-20-16(15)8-12-23-20/h2-3,5-9,11-13,25H,4,10,14H2,1H3,(H,22,23)(H,24,26,27)
InChIKeyCVOFJQHVYVRWKF-UHFFFAOYSA-N
XLogP3.08
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of N-(3-methoxypropyl)-2-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 68567951) is N-(3-methoxypropyl)-2-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for N-(3-methoxypropyl)-2-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide is COCCCNS(=O)(=O)c1ccccc1Nc1nccc(-c2ccnc3[nH]ccc23)n1.
What is the InChIKey of N-(3-methoxypropyl)-2-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is CVOFJQHVYVRWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-30-14-4-10-25-31(28,29)19-6-3-2-5-18(19)27-21-24-13-9-17(26-21)15-7-11-22-20-16(15)8-12-23-20/h2-3,5-9,11-13,25H,4,10,14H2,1H3,(H,22,23)(H,24,26,27).
What are the key properties of N-(3-methoxypropyl)-2-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
N-(3-methoxypropyl)-2-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 438.51 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-[[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 68567951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).