N-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]methanesulfonamide

C29H30N6O2S — CID 118664883

IUPACN-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]methanesulfonamide
SMILESC[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(NS(C)(=O)=O)c5ccccc45)cnn3c2)cc1
InChIInChI=1S/C29H30N6O2S/c1-19-14-30-15-20(2)35(19)23-10-8-21(9-11-23)22-16-31-29-27(17-32-34(29)18-22)25-12-13-28(33-38(3,36)37)26-7-5-4-6-24(25)26/h4-13,16-20,30,33H,14-15H2,1-3H3/t19-,20+
InChIKeyOUDPTFHGSHXGMS-BGYRXZFFSA-N
MW526.67 g/mol
LogP4.77
Rot. Bonds5

About N-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]methanesulfonamide

N-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]methanesulfonamide (PubChem CID 118664883) has the molecular formula C29H30N6O2S and a molecular weight of 526.67 g/mol. Its IUPAC name is N-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]methanesulfonamide
PubChem CID118664883
Molecular FormulaC29H30N6O2S
Molecular Weight526.67 g/mol
Exact Mass526.22
IUPAC NameN-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]methanesulfonamide
SMILESC[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(NS(C)(=O)=O)c5ccccc45)cnn3c2)cc1
InChIInChI=1S/C29H30N6O2S/c1-19-14-30-15-20(2)35(19)23-10-8-21(9-11-23)22-16-31-29-27(17-32-34(29)18-22)25-12-13-28(33-38(3,36)37)26-7-5-4-6-24(25)26/h4-13,16-20,30,33H,14-15H2,1-3H3/t19-,20+
InChIKeyOUDPTFHGSHXGMS-BGYRXZFFSA-N
XLogP4.77
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]methanesulfonamide?
The IUPAC name of N-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]methanesulfonamide (CID 118664883) is N-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]methanesulfonamide?
The canonical SMILES for N-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]methanesulfonamide is C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(NS(C)(=O)=O)c5ccccc45)cnn3c2)cc1.
What is the InChIKey of N-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]methanesulfonamide?
The InChIKey is OUDPTFHGSHXGMS-BGYRXZFFSA-N. The full InChI is InChI=1S/C29H30N6O2S/c1-19-14-30-15-20(2)35(19)23-10-8-21(9-11-23)22-16-31-29-27(17-32-34(29)18-22)25-12-13-28(33-38(3,36)37)26-7-5-4-6-24(25)26/h4-13,16-20,30,33H,14-15H2,1-3H3/t19-,20+.
What are the key properties of N-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]methanesulfonamide?
N-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]methanesulfonamide has a molecular weight of 526.67 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalen-1-yl]methanesulfonamide is sourced from PubChem (CID 118664883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).