1-[2-(benzylsulfonylamino)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea

C19H24N6O3S — CID 47040109

IUPAC1-[2-(benzylsulfonylamino)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
SMILESCC(C)n1ncc2cc(NC(=O)NCCNS(=O)(=O)Cc3ccccc3)cnc21
InChIInChI=1S/C19H24N6O3S/c1-14(2)25-18-16(11-22-25)10-17(12-21-18)24-19(26)20-8-9-23-29(27,28)13-15-6-4-3-5-7-15/h3-7,10-12,14,23H,8-9,13H2,1-2H3,(H2,20,24,26)
InChIKeyPCTZRTWOZIVBOY-UHFFFAOYSA-N
MW416.51 g/mol
LogP2.25
Rot. Bonds8

About 1-[2-(benzylsulfonylamino)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea

1-[2-(benzylsulfonylamino)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea (PubChem CID 47040109) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is 1-[2-(benzylsulfonylamino)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea.

Molecular Properties

Compound Name1-[2-(benzylsulfonylamino)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
PubChem CID47040109
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name1-[2-(benzylsulfonylamino)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
SMILESCC(C)n1ncc2cc(NC(=O)NCCNS(=O)(=O)Cc3ccccc3)cnc21
InChIInChI=1S/C19H24N6O3S/c1-14(2)25-18-16(11-22-25)10-17(12-21-18)24-19(26)20-8-9-23-29(27,28)13-15-6-4-3-5-7-15/h3-7,10-12,14,23H,8-9,13H2,1-2H3,(H2,20,24,26)
InChIKeyPCTZRTWOZIVBOY-UHFFFAOYSA-N
XLogP2.25
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylbutyl)-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 51116464
1-[2-(4-fluorophenyl)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 47040134
N-[3-[[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)carbamoylamino]methyl]phenyl]acetamide
CID 55741507
1-[(4-methylphenyl)methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 47040136
1-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]urea
CID 55818891
1-[[4-(dimethylamino)phenyl]methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 47040119
(2S)-2-(carbamoylamino)-3-phenyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanamide
CID 34313702
1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 95575142
2-methylsulfonyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanamide
CID 51080497
N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzenesulfonamide
CID 39344346
tert-butyl N-[3-oxo-3-[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)amino]propyl]carbamate
CID 38714330
3-(benzenesulfonamido)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzamide
CID 26956441

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfonylamino)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
The IUPAC name of 1-[2-(benzylsulfonylamino)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea (CID 47040109) is 1-[2-(benzylsulfonylamino)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea.
What is the SMILES notation for 1-[2-(benzylsulfonylamino)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
The canonical SMILES for 1-[2-(benzylsulfonylamino)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea is CC(C)n1ncc2cc(NC(=O)NCCNS(=O)(=O)Cc3ccccc3)cnc21.
What is the InChIKey of 1-[2-(benzylsulfonylamino)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
The InChIKey is PCTZRTWOZIVBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-14(2)25-18-16(11-22-25)10-17(12-21-18)24-19(26)20-8-9-23-29(27,28)13-15-6-4-3-5-7-15/h3-7,10-12,14,23H,8-9,13H2,1-2H3,(H2,20,24,26).
What are the key properties of 1-[2-(benzylsulfonylamino)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
1-[2-(benzylsulfonylamino)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea has a molecular weight of 416.51 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylsulfonylamino)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea is sourced from PubChem (CID 47040109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).