[4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl] 4-chlorobenzenesulfonate

C26H22ClN5O3S — CID 11685025

IUPAC[4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl] 4-chlorobenzenesulfonate
SMILESCN(C)c1ccc(-c2cnn3c(N)c(-c4ccc(OS(=O)(=O)c5ccc(Cl)cc5)cc4)cnc23)cc1
InChIInChI=1S/C26H22ClN5O3S/c1-31(2)20-9-3-18(4-10-20)24-16-30-32-25(28)23(15-29-26(24)32)17-5-11-21(12-6-17)35-36(33,34)22-13-7-19(27)8-14-22/h3-16H,28H2,1-2H3
InChIKeyDZFVWUDGGBZXJP-UHFFFAOYSA-N
MW520.01 g/mol
LogP5.13
Rot. Bonds6

About [4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl] 4-chlorobenzenesulfonate

[4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl] 4-chlorobenzenesulfonate (PubChem CID 11685025) has the molecular formula C26H22ClN5O3S and a molecular weight of 520.01 g/mol. Its IUPAC name is [4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl] 4-chlorobenzenesulfonate
PubChem CID11685025
Molecular FormulaC26H22ClN5O3S
Molecular Weight520.01 g/mol
Exact Mass519.11
IUPAC Name[4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl] 4-chlorobenzenesulfonate
SMILESCN(C)c1ccc(-c2cnn3c(N)c(-c4ccc(OS(=O)(=O)c5ccc(Cl)cc5)cc4)cnc23)cc1
InChIInChI=1S/C26H22ClN5O3S/c1-31(2)20-9-3-18(4-10-20)24-16-30-32-25(28)23(15-29-26(24)32)17-5-11-21(12-6-17)35-36(33,34)22-13-7-19(27)8-14-22/h3-16H,28H2,1-2H3
InChIKeyDZFVWUDGGBZXJP-UHFFFAOYSA-N
XLogP5.13
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.01
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl] 4-chlorobenzenesulfonate?
The IUPAC name of [4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl] 4-chlorobenzenesulfonate (CID 11685025) is [4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl] 4-chlorobenzenesulfonate is CN(C)c1ccc(-c2cnn3c(N)c(-c4ccc(OS(=O)(=O)c5ccc(Cl)cc5)cc4)cnc23)cc1.
What is the InChIKey of [4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl] 4-chlorobenzenesulfonate?
The InChIKey is DZFVWUDGGBZXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5O3S/c1-31(2)20-9-3-18(4-10-20)24-16-30-32-25(28)23(15-29-26(24)32)17-5-11-21(12-6-17)35-36(33,34)22-13-7-19(27)8-14-22/h3-16H,28H2,1-2H3.
What are the key properties of [4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl] 4-chlorobenzenesulfonate?
[4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl] 4-chlorobenzenesulfonate has a molecular weight of 520.01 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-amino-3-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 11685025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).