3-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-chlorophenol

C20H16ClN5O — CID 118025462

IUPAC3-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-chlorophenol
SMILESNc1ncnc2c1c(-c1cc(O)cc(Cl)c1)nn2C1Cc2ccccc2C1
InChIInChI=1S/C20H16ClN5O/c21-14-5-13(8-16(27)9-14)18-17-19(22)23-10-24-20(17)26(25-18)15-6-11-3-1-2-4-12(11)7-15/h1-5,8-10,15,27H,6-7H2,(H2,22,23,24)
InChIKeySLVVMRCBCPKQIX-UHFFFAOYSA-N
MW377.84 g/mol
LogP3.77
Rot. Bonds2

About 3-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-chlorophenol

3-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-chlorophenol (PubChem CID 118025462) has the molecular formula C20H16ClN5O and a molecular weight of 377.84 g/mol. Its IUPAC name is 3-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-chlorophenol.

Molecular Properties

Compound Name3-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-chlorophenol
PubChem CID118025462
Molecular FormulaC20H16ClN5O
Molecular Weight377.84 g/mol
Exact Mass377.10
IUPAC Name3-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-chlorophenol
SMILESNc1ncnc2c1c(-c1cc(O)cc(Cl)c1)nn2C1Cc2ccccc2C1
InChIInChI=1S/C20H16ClN5O/c21-14-5-13(8-16(27)9-14)18-17-19(22)23-10-24-20(17)26(25-18)15-6-11-3-1-2-4-12(11)7-15/h1-5,8-10,15,27H,6-7H2,(H2,22,23,24)
InChIKeySLVVMRCBCPKQIX-UHFFFAOYSA-N
XLogP3.77
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-chlorophenol?
The IUPAC name of 3-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-chlorophenol (CID 118025462) is 3-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-chlorophenol.
What is the SMILES notation for 3-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-chlorophenol?
The canonical SMILES for 3-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-chlorophenol is Nc1ncnc2c1c(-c1cc(O)cc(Cl)c1)nn2C1Cc2ccccc2C1.
What is the InChIKey of 3-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-chlorophenol?
The InChIKey is SLVVMRCBCPKQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O/c21-14-5-13(8-16(27)9-14)18-17-19(22)23-10-24-20(17)26(25-18)15-6-11-3-1-2-4-12(11)7-15/h1-5,8-10,15,27H,6-7H2,(H2,22,23,24).
What are the key properties of 3-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-chlorophenol?
3-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-chlorophenol has a molecular weight of 377.84 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-(2,3-dihydro-1H-inden-2-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-5-chlorophenol is sourced from PubChem (CID 118025462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).