1-(2,4-dichlorophenyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea

C19H21Cl2N7O — CID 71223037

IUPAC1-(2,4-dichlorophenyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1Cl)Nc1ncnc2c1cnn2CCN1CCCCC1
InChIInChI=1S/C19H21Cl2N7O/c20-13-4-5-16(15(21)10-13)25-19(29)26-17-14-11-24-28(18(14)23-12-22-17)9-8-27-6-2-1-3-7-27/h4-5,10-12H,1-3,6-9H2,(H2,22,23,25,26,29)
InChIKeyNMBXBYQFOCWSDR-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.26
Rot. Bonds5

About 1-(2,4-dichlorophenyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea

1-(2,4-dichlorophenyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea (PubChem CID 71223037) has the molecular formula C19H21Cl2N7O and a molecular weight of 434.33 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea
PubChem CID71223037
Molecular FormulaC19H21Cl2N7O
Molecular Weight434.33 g/mol
Exact Mass433.12
IUPAC Name1-(2,4-dichlorophenyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea
SMILESO=C(Nc1ccc(Cl)cc1Cl)Nc1ncnc2c1cnn2CCN1CCCCC1
InChIInChI=1S/C19H21Cl2N7O/c20-13-4-5-16(15(21)10-13)25-19(29)26-17-14-11-24-28(18(14)23-12-22-17)9-8-27-6-2-1-3-7-27/h4-5,10-12H,1-3,6-9H2,(H2,22,23,25,26,29)
InChIKeyNMBXBYQFOCWSDR-UHFFFAOYSA-N
XLogP4.26
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea (CID 71223037) is 1-(2,4-dichlorophenyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea is O=C(Nc1ccc(Cl)cc1Cl)Nc1ncnc2c1cnn2CCN1CCCCC1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea?
The InChIKey is NMBXBYQFOCWSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N7O/c20-13-4-5-16(15(21)10-13)25-19(29)26-17-14-11-24-28(18(14)23-12-22-17)9-8-27-6-2-1-3-7-27/h4-5,10-12H,1-3,6-9H2,(H2,22,23,25,26,29).
What are the key properties of 1-(2,4-dichlorophenyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea?
1-(2,4-dichlorophenyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea has a molecular weight of 434.33 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]urea is sourced from PubChem (CID 71223037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).