2-[1-benzyl-4-chloro-3-(3-chloroanilino)pyrazolo[5,4-d]pyrimidin-6-yl]ethanol

C20H17Cl2N5O — CID 57224684

IUPAC2-[1-benzyl-4-chloro-3-(3-chloroanilino)pyrazolo[5,4-d]pyrimidin-6-yl]ethanol
SMILESOCCc1nc(Cl)c2c(Nc3cccc(Cl)c3)nn(Cc3ccccc3)c2n1
InChIInChI=1S/C20H17Cl2N5O/c21-14-7-4-8-15(11-14)23-19-17-18(22)24-16(9-10-28)25-20(17)27(26-19)12-13-5-2-1-3-6-13/h1-8,11,28H,9-10,12H2,(H,23,26)
InChIKeyNIYARBQNMNWMFI-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.46
Rot. Bonds6

About 2-[1-benzyl-4-chloro-3-(3-chloroanilino)pyrazolo[5,4-d]pyrimidin-6-yl]ethanol

2-[1-benzyl-4-chloro-3-(3-chloroanilino)pyrazolo[5,4-d]pyrimidin-6-yl]ethanol (PubChem CID 57224684) has the molecular formula C20H17Cl2N5O and a molecular weight of 414.30 g/mol. Its IUPAC name is 2-[1-benzyl-4-chloro-3-(3-chloroanilino)pyrazolo[5,4-d]pyrimidin-6-yl]ethanol.

Molecular Properties

Compound Name2-[1-benzyl-4-chloro-3-(3-chloroanilino)pyrazolo[5,4-d]pyrimidin-6-yl]ethanol
PubChem CID57224684
Molecular FormulaC20H17Cl2N5O
Molecular Weight414.30 g/mol
Exact Mass413.08
IUPAC Name2-[1-benzyl-4-chloro-3-(3-chloroanilino)pyrazolo[5,4-d]pyrimidin-6-yl]ethanol
SMILESOCCc1nc(Cl)c2c(Nc3cccc(Cl)c3)nn(Cc3ccccc3)c2n1
InChIInChI=1S/C20H17Cl2N5O/c21-14-7-4-8-15(11-14)23-19-17-18(22)24-16(9-10-28)25-20(17)27(26-19)12-13-5-2-1-3-6-13/h1-8,11,28H,9-10,12H2,(H,23,26)
InChIKeyNIYARBQNMNWMFI-UHFFFAOYSA-N
XLogP4.46
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-benzyl-4-chloro-3-(3-chloroanilino)pyrazolo[5,4-d]pyrimidin-6-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-4-(3-chlorophenoxy)-N-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-3-amine
CID 10600115
1-benzyl-3-(3-chloroanilino)pyrazol-4-ol
CID 57138760
1-benzyl-N-(3-chlorophenyl)-5-methoxyindazol-3-amine
CID 69189312
3-anilino-1-benzyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135439535
9-benzyl-N-(3-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-4-amine
CID 10834181
7-benzyl-N-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-2-amine
CID 140970075
N-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]quinoxalin-4-amine
CID 22431320
N-(9-benzyl-2-butylpurin-6-yl)-3-chlorobenzamide
CID 22115473
2-chloro-N-(3-chlorophenyl)-9-ethylpurin-6-amine
CID 11001320
6-chloro-N-(3-chlorophenyl)-2-propylpyrimidin-4-amine
CID 80938749
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(3-chlorophenyl)acetamide
CID 3533533
2-anilino-N-[2-(3-chlorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109313129

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-4-chloro-3-(3-chloroanilino)pyrazolo[5,4-d]pyrimidin-6-yl]ethanol?
The IUPAC name of 2-[1-benzyl-4-chloro-3-(3-chloroanilino)pyrazolo[5,4-d]pyrimidin-6-yl]ethanol (CID 57224684) is 2-[1-benzyl-4-chloro-3-(3-chloroanilino)pyrazolo[5,4-d]pyrimidin-6-yl]ethanol.
What is the SMILES notation for 2-[1-benzyl-4-chloro-3-(3-chloroanilino)pyrazolo[5,4-d]pyrimidin-6-yl]ethanol?
The canonical SMILES for 2-[1-benzyl-4-chloro-3-(3-chloroanilino)pyrazolo[5,4-d]pyrimidin-6-yl]ethanol is OCCc1nc(Cl)c2c(Nc3cccc(Cl)c3)nn(Cc3ccccc3)c2n1.
What is the InChIKey of 2-[1-benzyl-4-chloro-3-(3-chloroanilino)pyrazolo[5,4-d]pyrimidin-6-yl]ethanol?
The InChIKey is NIYARBQNMNWMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5O/c21-14-7-4-8-15(11-14)23-19-17-18(22)24-16(9-10-28)25-20(17)27(26-19)12-13-5-2-1-3-6-13/h1-8,11,28H,9-10,12H2,(H,23,26).
What are the key properties of 2-[1-benzyl-4-chloro-3-(3-chloroanilino)pyrazolo[5,4-d]pyrimidin-6-yl]ethanol?
2-[1-benzyl-4-chloro-3-(3-chloroanilino)pyrazolo[5,4-d]pyrimidin-6-yl]ethanol has a molecular weight of 414.30 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-4-chloro-3-(3-chloroanilino)pyrazolo[5,4-d]pyrimidin-6-yl]ethanol is sourced from PubChem (CID 57224684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).