N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide

C25H25Cl2N7O3S — CID 16750533

IUPACN-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide
SMILESCN(C)C1CCN(C(=O)c2cnn3c(N)c(-c4ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)cc4)cnc23)C1
InChIInChI=1S/C25H25Cl2N7O3S/c1-32(2)17-10-11-33(14-17)25(35)19-13-30-34-23(28)18(12-29-24(19)34)15-6-8-16(9-7-15)31-38(36,37)21-5-3-4-20(26)22(21)27/h3-9,12-13,17,31H,10-11,14,28H2,1-2H3
InChIKeyDMAPVWARQZZDMY-UHFFFAOYSA-N
MW574.49 g/mol
LogP3.86
Rot. Bonds6

About N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide

N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide (PubChem CID 16750533) has the molecular formula C25H25Cl2N7O3S and a molecular weight of 574.49 g/mol. Its IUPAC name is N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide
PubChem CID16750533
Molecular FormulaC25H25Cl2N7O3S
Molecular Weight574.49 g/mol
Exact Mass573.11
IUPAC NameN-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide
SMILESCN(C)C1CCN(C(=O)c2cnn3c(N)c(-c4ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)cc4)cnc23)C1
InChIInChI=1S/C25H25Cl2N7O3S/c1-32(2)17-10-11-33(14-17)25(35)19-13-30-34-23(28)18(12-29-24(19)34)15-6-8-16(9-7-15)31-38(36,37)21-5-3-4-20(26)22(21)27/h3-9,12-13,17,31H,10-11,14,28H2,1-2H3
InChIKeyDMAPVWARQZZDMY-UHFFFAOYSA-N
XLogP3.86
TPSA125.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.49
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide?
The IUPAC name of N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide (CID 16750533) is N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide?
The canonical SMILES for N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide is CN(C)C1CCN(C(=O)c2cnn3c(N)c(-c4ccc(NS(=O)(=O)c5cccc(Cl)c5Cl)cc4)cnc23)C1.
What is the InChIKey of N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide?
The InChIKey is DMAPVWARQZZDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N7O3S/c1-32(2)17-10-11-33(14-17)25(35)19-13-30-34-23(28)18(12-29-24(19)34)15-6-8-16(9-7-15)31-38(36,37)21-5-3-4-20(26)22(21)27/h3-9,12-13,17,31H,10-11,14,28H2,1-2H3.
What are the key properties of N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide?
N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide has a molecular weight of 574.49 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-amino-3-[3-(dimethylamino)pyrrolidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,3-dichlorobenzenesulfonamide is sourced from PubChem (CID 16750533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).