1-[4-(dimethylamino)phenyl]-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea

C21H21N7O2 — CID 135869430

IUPAC1-[4-(dimethylamino)phenyl]-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2ccc(Cn3cc4c(=O)[nH]cnc4n3)cc2)cc1
InChIInChI=1S/C21H21N7O2/c1-27(2)17-9-7-16(8-10-17)25-21(30)24-15-5-3-14(4-6-15)11-28-12-18-19(26-28)22-13-23-20(18)29/h3-10,12-13H,11H2,1-2H3,(H2,24,25,30)(H,22,23,26,29)
InChIKeyVCYINKPTIDWUAH-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.88
Rot. Bonds5

About 1-[4-(dimethylamino)phenyl]-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea

1-[4-(dimethylamino)phenyl]-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea (PubChem CID 135869430) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea
PubChem CID135869430
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name1-[4-(dimethylamino)phenyl]-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2ccc(Cn3cc4c(=O)[nH]cnc4n3)cc2)cc1
InChIInChI=1S/C21H21N7O2/c1-27(2)17-9-7-16(8-10-17)25-21(30)24-15-5-3-14(4-6-15)11-28-12-18-19(26-28)22-13-23-20(18)29/h3-10,12-13H,11H2,1-2H3,(H2,24,25,30)(H,22,23,26,29)
InChIKeyVCYINKPTIDWUAH-UHFFFAOYSA-N
XLogP2.88
TPSA107.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea (CID 135869430) is 1-[4-(dimethylamino)phenyl]-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea is CN(C)c1ccc(NC(=O)Nc2ccc(Cn3cc4c(=O)[nH]cnc4n3)cc2)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea?
The InChIKey is VCYINKPTIDWUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-27(2)17-9-7-16(8-10-17)25-21(30)24-15-5-3-14(4-6-15)11-28-12-18-19(26-28)22-13-23-20(18)29/h3-10,12-13H,11H2,1-2H3,(H2,24,25,30)(H,22,23,26,29).
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea?
1-[4-(dimethylamino)phenyl]-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea has a molecular weight of 403.45 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-[4-[(4-oxo-5H-pyrazolo[3,4-d]pyrimidin-2-yl)methyl]phenyl]urea is sourced from PubChem (CID 135869430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).