4-N-(3-chlorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C22H21ClN6O — CID 41148410

IUPAC4-N-(3-chlorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESClc1cccc(Nc2nc(NC[C@H]3CCCO3)nc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C22H21ClN6O/c23-15-6-4-7-16(12-15)26-20-19-14-25-29(17-8-2-1-3-9-17)21(19)28-22(27-20)24-13-18-10-5-11-30-18/h1-4,6-9,12,14,18H,5,10-11,13H2,(H2,24,26,27,28)/t18-/m1/s1
InChIKeyUJUIJPKTUMUKGO-GOSISDBHSA-N
MW420.90 g/mol
LogP4.80
Rot. Bonds6

About 4-N-(3-chlorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine

4-N-(3-chlorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 41148410) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID41148410
Molecular FormulaC22H21ClN6O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC Name4-N-(3-chlorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESClc1cccc(Nc2nc(NC[C@H]3CCCO3)nc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C22H21ClN6O/c23-15-6-4-7-16(12-15)26-20-19-14-25-29(17-8-2-1-3-9-17)21(19)28-22(27-20)24-13-18-10-5-11-30-18/h1-4,6-9,12,14,18H,5,10-11,13H2,(H2,24,26,27,28)/t18-/m1/s1
InChIKeyUJUIJPKTUMUKGO-GOSISDBHSA-N
XLogP4.80
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chlorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chlorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 41148410) is 4-N-(3-chlorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chlorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine is Clc1cccc(Nc2nc(NC[C@H]3CCCO3)nc3c2cnn3-c2ccccc2)c1.
What is the InChIKey of 4-N-(3-chlorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is UJUIJPKTUMUKGO-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21ClN6O/c23-15-6-4-7-16(12-15)26-20-19-14-25-29(17-8-2-1-3-9-17)21(19)28-22(27-20)24-13-18-10-5-11-30-18/h1-4,6-9,12,14,18H,5,10-11,13H2,(H2,24,26,27,28)/t18-/m1/s1.
What are the key properties of 4-N-(3-chlorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-(3-chlorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 420.90 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chlorophenyl)-6-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 41148410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).