N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-N-methyl-6-sulfamoylbenzamide

C27H21F4N7O4S — CID 170670913

IUPACN-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-N-methyl-6-sulfamoylbenzamide
SMILESCN(CCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21)C(=O)c1c(F)c(F)c(F)c(F)c1S(N)(=O)=O
InChIInChI=1S/C27H21F4N7O4S/c1-37(27(39)17-19(28)20(29)21(30)22(31)24(17)43(33,40)41)11-12-38-26-18(25(32)34-13-35-26)23(36-38)14-7-9-16(10-8-14)42-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H2,32,34,35)(H2,33,40,41)
InChIKeyVVEJVTGZBBDKLM-UHFFFAOYSA-N
MW615.57 g/mol
LogP3.84
Rot. Bonds8

About N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-N-methyl-6-sulfamoylbenzamide

N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-N-methyl-6-sulfamoylbenzamide (PubChem CID 170670913) has the molecular formula C27H21F4N7O4S and a molecular weight of 615.57 g/mol. Its IUPAC name is N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-N-methyl-6-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-N-methyl-6-sulfamoylbenzamide
PubChem CID170670913
Molecular FormulaC27H21F4N7O4S
Molecular Weight615.57 g/mol
Exact Mass615.13
IUPAC NameN-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-N-methyl-6-sulfamoylbenzamide
SMILESCN(CCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21)C(=O)c1c(F)c(F)c(F)c(F)c1S(N)(=O)=O
InChIInChI=1S/C27H21F4N7O4S/c1-37(27(39)17-19(28)20(29)21(30)22(31)24(17)43(33,40)41)11-12-38-26-18(25(32)34-13-35-26)23(36-38)14-7-9-16(10-8-14)42-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H2,32,34,35)(H2,33,40,41)
InChIKeyVVEJVTGZBBDKLM-UHFFFAOYSA-N
XLogP3.84
TPSA159.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.57
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-N-methyl-6-sulfamoylbenzamide?
The IUPAC name of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-N-methyl-6-sulfamoylbenzamide (CID 170670913) is N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-N-methyl-6-sulfamoylbenzamide.
What is the SMILES notation for N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-N-methyl-6-sulfamoylbenzamide?
The canonical SMILES for N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-N-methyl-6-sulfamoylbenzamide is CN(CCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21)C(=O)c1c(F)c(F)c(F)c(F)c1S(N)(=O)=O.
What is the InChIKey of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-N-methyl-6-sulfamoylbenzamide?
The InChIKey is VVEJVTGZBBDKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N7O4S/c1-37(27(39)17-19(28)20(29)21(30)22(31)24(17)43(33,40)41)11-12-38-26-18(25(32)34-13-35-26)23(36-38)14-7-9-16(10-8-14)42-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H2,32,34,35)(H2,33,40,41).
What are the key properties of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-N-methyl-6-sulfamoylbenzamide?
N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-N-methyl-6-sulfamoylbenzamide has a molecular weight of 615.57 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2,3,4,5-tetrafluoro-N-methyl-6-sulfamoylbenzamide is sourced from PubChem (CID 170670913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).