2-chloro-4-[(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)amino]phenol;hydrochloride

C21H21Cl2N5O — CID 135424677

IUPAC2-chloro-4-[(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)amino]phenol;hydrochloride
SMILESCCCc1nn(C)c2c(Nc3ccc(O)c(Cl)c3)nc(-c3ccccc3)nc12.Cl
InChIInChI=1S/C21H20ClN5O.ClH/c1-3-7-16-18-19(27(2)26-16)21(23-14-10-11-17(28)15(22)12-14)25-20(24-18)13-8-5-4-6-9-13;/h4-6,8-12,28H,3,7H2,1-2H3,(H,23,24,25);1H
InChIKeyDRLGKUILUGTLEJ-UHFFFAOYSA-N
MW430.34 g/mol
LogP5.51
Rot. Bonds5

About 2-chloro-4-[(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)amino]phenol;hydrochloride

2-chloro-4-[(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)amino]phenol;hydrochloride (PubChem CID 135424677) has the molecular formula C21H21Cl2N5O and a molecular weight of 430.34 g/mol. Its IUPAC name is 2-chloro-4-[(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)amino]phenol;hydrochloride.

Molecular Properties

Compound Name2-chloro-4-[(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)amino]phenol;hydrochloride
PubChem CID135424677
Molecular FormulaC21H21Cl2N5O
Molecular Weight430.34 g/mol
Exact Mass429.11
IUPAC Name2-chloro-4-[(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)amino]phenol;hydrochloride
SMILESCCCc1nn(C)c2c(Nc3ccc(O)c(Cl)c3)nc(-c3ccccc3)nc12.Cl
InChIInChI=1S/C21H20ClN5O.ClH/c1-3-7-16-18-19(27(2)26-16)21(23-14-10-11-17(28)15(22)12-14)25-20(24-18)13-8-5-4-6-9-13;/h4-6,8-12,28H,3,7H2,1-2H3,(H,23,24,25);1H
InChIKeyDRLGKUILUGTLEJ-UHFFFAOYSA-N
XLogP5.51
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.34
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)amino]phenol;hydrochloride?
The IUPAC name of 2-chloro-4-[(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)amino]phenol;hydrochloride (CID 135424677) is 2-chloro-4-[(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)amino]phenol;hydrochloride.
What is the SMILES notation for 2-chloro-4-[(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)amino]phenol;hydrochloride?
The canonical SMILES for 2-chloro-4-[(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)amino]phenol;hydrochloride is CCCc1nn(C)c2c(Nc3ccc(O)c(Cl)c3)nc(-c3ccccc3)nc12.Cl.
What is the InChIKey of 2-chloro-4-[(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)amino]phenol;hydrochloride?
The InChIKey is DRLGKUILUGTLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O.ClH/c1-3-7-16-18-19(27(2)26-16)21(23-14-10-11-17(28)15(22)12-14)25-20(24-18)13-8-5-4-6-9-13;/h4-6,8-12,28H,3,7H2,1-2H3,(H,23,24,25);1H.
What are the key properties of 2-chloro-4-[(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)amino]phenol;hydrochloride?
2-chloro-4-[(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)amino]phenol;hydrochloride has a molecular weight of 430.34 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1-methyl-5-phenyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl)amino]phenol;hydrochloride is sourced from PubChem (CID 135424677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).