2-[4-amino-3-[4-[(2,3-dichlorophenyl)sulfonylamino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]acetamide

C25H27Cl2FN8O3S — CID 22346964

IUPAC2-[4-amino-3-[4-[(2,3-dichlorophenyl)sulfonylamino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]acetamide
SMILESCCN(CC)CCNC(=O)Cn1nc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C25H27Cl2FN8O3S/c1-3-35(4-2)11-10-30-20(37)13-36-25-21(24(29)31-14-32-25)23(33-36)15-8-9-18(17(28)12-15)34-40(38,39)19-7-5-6-16(26)22(19)27/h5-9,12,14,34H,3-4,10-11,13H2,1-2H3,(H,30,37)(H2,29,31,32)
InChIKeyBQBIGAHIPXPXGD-UHFFFAOYSA-N
MW609.52 g/mol
LogP3.78
Rot. Bonds11

About 2-[4-amino-3-[4-[(2,3-dichlorophenyl)sulfonylamino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]acetamide

2-[4-amino-3-[4-[(2,3-dichlorophenyl)sulfonylamino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]acetamide (PubChem CID 22346964) has the molecular formula C25H27Cl2FN8O3S and a molecular weight of 609.52 g/mol. Its IUPAC name is 2-[4-amino-3-[4-[(2,3-dichlorophenyl)sulfonylamino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-amino-3-[4-[(2,3-dichlorophenyl)sulfonylamino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]acetamide
PubChem CID22346964
Molecular FormulaC25H27Cl2FN8O3S
Molecular Weight609.52 g/mol
Exact Mass608.13
IUPAC Name2-[4-amino-3-[4-[(2,3-dichlorophenyl)sulfonylamino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]acetamide
SMILESCCN(CC)CCNC(=O)Cn1nc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)c(F)c2)c2c(N)ncnc21
InChIInChI=1S/C25H27Cl2FN8O3S/c1-3-35(4-2)11-10-30-20(37)13-36-25-21(24(29)31-14-32-25)23(33-36)15-8-9-18(17(28)12-15)34-40(38,39)19-7-5-6-16(26)22(19)27/h5-9,12,14,34H,3-4,10-11,13H2,1-2H3,(H,30,37)(H2,29,31,32)
InChIKeyBQBIGAHIPXPXGD-UHFFFAOYSA-N
XLogP3.78
TPSA148.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.52
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[4-[(2,3-dichlorophenyl)sulfonylamino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]acetamide?
The IUPAC name of 2-[4-amino-3-[4-[(2,3-dichlorophenyl)sulfonylamino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]acetamide (CID 22346964) is 2-[4-amino-3-[4-[(2,3-dichlorophenyl)sulfonylamino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]acetamide.
What is the SMILES notation for 2-[4-amino-3-[4-[(2,3-dichlorophenyl)sulfonylamino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]acetamide?
The canonical SMILES for 2-[4-amino-3-[4-[(2,3-dichlorophenyl)sulfonylamino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]acetamide is CCN(CC)CCNC(=O)Cn1nc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)c(F)c2)c2c(N)ncnc21.
What is the InChIKey of 2-[4-amino-3-[4-[(2,3-dichlorophenyl)sulfonylamino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]acetamide?
The InChIKey is BQBIGAHIPXPXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2FN8O3S/c1-3-35(4-2)11-10-30-20(37)13-36-25-21(24(29)31-14-32-25)23(33-36)15-8-9-18(17(28)12-15)34-40(38,39)19-7-5-6-16(26)22(19)27/h5-9,12,14,34H,3-4,10-11,13H2,1-2H3,(H,30,37)(H2,29,31,32).
What are the key properties of 2-[4-amino-3-[4-[(2,3-dichlorophenyl)sulfonylamino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]acetamide?
2-[4-amino-3-[4-[(2,3-dichlorophenyl)sulfonylamino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]acetamide has a molecular weight of 609.52 g/mol, XLogP of 3.78, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-[4-[(2,3-dichlorophenyl)sulfonylamino]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-N-[2-(diethylamino)ethyl]acetamide is sourced from PubChem (CID 22346964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).