1-[[4-(dimethylamino)phenyl]methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea

C19H24N6O — CID 47040119

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
SMILESCC(C)n1ncc2cc(NC(=O)NCc3ccc(N(C)C)cc3)cnc21
InChIInChI=1S/C19H24N6O/c1-13(2)25-18-15(11-22-25)9-16(12-20-18)23-19(26)21-10-14-5-7-17(8-6-14)24(3)4/h5-9,11-13H,10H2,1-4H3,(H2,21,23,26)
InChIKeyXRMIILGEDMMYEK-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.40
Rot. Bonds5

About 1-[[4-(dimethylamino)phenyl]methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea

1-[[4-(dimethylamino)phenyl]methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea (PubChem CID 47040119) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
PubChem CID47040119
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
SMILESCC(C)n1ncc2cc(NC(=O)NCc3ccc(N(C)C)cc3)cnc21
InChIInChI=1S/C19H24N6O/c1-13(2)25-18-15(11-22-25)9-16(12-20-18)23-19(26)21-10-14-5-7-17(8-6-14)24(3)4/h5-9,11-13H,10H2,1-4H3,(H2,21,23,26)
InChIKeyXRMIILGEDMMYEK-UHFFFAOYSA-N
XLogP3.40
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methylphenyl)methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 47040136
N-[3-[[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)carbamoylamino]methyl]phenyl]acetamide
CID 55741507
2-[(4-fluorophenyl)methylcarbamoylamino]-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 41466802
1-(3-methylbutyl)-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 51116464
1-[2-(benzylsulfonylamino)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 47040109
1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 95575142
N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
CID 43616552
2,2-dichloro-1-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)cyclopropane-1-carboxamide
CID 51256221
4-hydroxy-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)butanamide
CID 79204946
N-[(4-nitrophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 47063560
N-[3-(diethylcarbamoyl)phenyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 33225377
N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)hexanamide
CID 27693401

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea (CID 47040119) is 1-[[4-(dimethylamino)phenyl]methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea is CC(C)n1ncc2cc(NC(=O)NCc3ccc(N(C)C)cc3)cnc21.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
The InChIKey is XRMIILGEDMMYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O/c1-13(2)25-18-15(11-22-25)9-16(12-20-18)23-19(26)21-10-14-5-7-17(8-6-14)24(3)4/h5-9,11-13H,10H2,1-4H3,(H2,21,23,26).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
1-[[4-(dimethylamino)phenyl]methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea has a molecular weight of 352.44 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea is sourced from PubChem (CID 47040119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).