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

C27H21F4N7O4S — CID 167079715

IUPACN-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2,3,4,5-tetrafluoro-6-sulfamoylbenzamide
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2CCCNC(=O)c1c(F)c(F)c(F)c(F)c1S(N)(=O)=O
InChIInChI=1S/C27H21F4N7O4S/c28-19-17(24(43(33,40)41)22(31)21(30)20(19)29)27(39)34-11-4-12-38-26-18(25(32)35-13-36-26)23(37-38)14-7-9-16(10-8-14)42-15-5-2-1-3-6-15/h1-3,5-10,13H,4,11-12H2,(H,34,39)(H2,32,35,36)(H2,33,40,41)
InChIKeyRCZMPJYIUPNLBX-UHFFFAOYSA-N
MW615.57 g/mol
LogP3.89
Rot. Bonds9

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

N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2,3,4,5-tetrafluoro-6-sulfamoylbenzamide (PubChem CID 167079715) has the molecular formula C27H21F4N7O4S and a molecular weight of 615.57 g/mol. Its IUPAC name is N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2,3,4,5-tetrafluoro-6-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2,3,4,5-tetrafluoro-6-sulfamoylbenzamide
PubChem CID167079715
Molecular FormulaC27H21F4N7O4S
Molecular Weight615.57 g/mol
Exact Mass615.13
IUPAC NameN-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2,3,4,5-tetrafluoro-6-sulfamoylbenzamide
SMILESNc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2CCCNC(=O)c1c(F)c(F)c(F)c(F)c1S(N)(=O)=O
InChIInChI=1S/C27H21F4N7O4S/c28-19-17(24(43(33,40)41)22(31)21(30)20(19)29)27(39)34-11-4-12-38-26-18(25(32)35-13-36-26)23(37-38)14-7-9-16(10-8-14)42-15-5-2-1-3-6-15/h1-3,5-10,13H,4,11-12H2,(H,34,39)(H2,32,35,36)(H2,33,40,41)
InChIKeyRCZMPJYIUPNLBX-UHFFFAOYSA-N
XLogP3.89
TPSA168.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.57
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2,3,4,5-tetrafluoro-6-sulfamoylbenzamide?
The IUPAC name of N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2,3,4,5-tetrafluoro-6-sulfamoylbenzamide (CID 167079715) is N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2,3,4,5-tetrafluoro-6-sulfamoylbenzamide.
What is the SMILES notation for N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2,3,4,5-tetrafluoro-6-sulfamoylbenzamide?
The canonical SMILES for N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2,3,4,5-tetrafluoro-6-sulfamoylbenzamide is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2CCCNC(=O)c1c(F)c(F)c(F)c(F)c1S(N)(=O)=O.
What is the InChIKey of N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2,3,4,5-tetrafluoro-6-sulfamoylbenzamide?
The InChIKey is RCZMPJYIUPNLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N7O4S/c28-19-17(24(43(33,40)41)22(31)21(30)20(19)29)27(39)34-11-4-12-38-26-18(25(32)35-13-36-26)23(37-38)14-7-9-16(10-8-14)42-15-5-2-1-3-6-15/h1-3,5-10,13H,4,11-12H2,(H,34,39)(H2,32,35,36)(H2,33,40,41).
What are the key properties of N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2,3,4,5-tetrafluoro-6-sulfamoylbenzamide?
N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2,3,4,5-tetrafluoro-6-sulfamoylbenzamide has a molecular weight of 615.57 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propyl]-2,3,4,5-tetrafluoro-6-sulfamoylbenzamide is sourced from PubChem (CID 167079715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).